ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane

C57H108O11 — CID 161482516

IUPACethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CCC.CCO.CCO.CCO.OCC1CCC(CO)CC1
InChIInChI=1S/C15H28O6.C15H22.C10H16.C8H16O2.C3H8.3C2H6O/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-9-7-4-5-8(6-7)10(9)3-1;9-5-7-1-2-8(6-10)4-3-7;1-3-2;3*1-2-3/h11-12,16-17H,5-10H2,1-4H3;8-15H,1-7H2;2*7-10H,1-6H2;3H2,1-2H3;3*3H,2H2,1H3
InChIKeyWEOAZSAQBMMKDR-UHFFFAOYSA-N
MW969.48 g/mol
LogP9.49
Rot. Bonds6

About ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane

ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane (PubChem CID 161482516) has the molecular formula C57H108O11 and a molecular weight of 969.48 g/mol. Its IUPAC name is ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Nameethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane
PubChem CID161482516
Molecular FormulaC57H108O11
Molecular Weight969.48 g/mol
Exact Mass968.79
IUPAC Nameethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CCC.CCO.CCO.CCO.OCC1CCC(CO)CC1
InChIInChI=1S/C15H28O6.C15H22.C10H16.C8H16O2.C3H8.3C2H6O/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-9-7-4-5-8(6-7)10(9)3-1;9-5-7-1-2-8(6-10)4-3-7;1-3-2;3*1-2-3/h11-12,16-17H,5-10H2,1-4H3;8-15H,1-7H2;2*7-10H,1-6H2;3H2,1-2H3;3*3H,2H2,1H3
InChIKeyWEOAZSAQBMMKDR-UHFFFAOYSA-N
XLogP9.49
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.48
LogP ≤ 59.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,2-Bis[[2-hydroxy-2-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]ethoxy]methyl]butoxy]-1-[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]ethanol
CID 60136190
(2S,6R)-4-(dimethoxymethyl)tricyclo[5.2.1.02,6]decane;(2R,6S)-3-(3-ethoxy-1,3-dimethoxypropyl)tricyclo[5.2.1.02,6]decane;(2S,6R)-4-(3-ethoxy-1,3-dimethoxypropyl)tricyclo[5.2.1.02,6]decane;(2R,6S)-3-(1-methoxyethyl)tricyclo[5.2.1.02,6]decane
CID 157607441
Actinium;bis(6-(2,4-diethylcyclopentyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);1-(2,4-diethylcyclopentyl)-5-(1,3-dioxan-2-yl)pentan-1-ol;bis(1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
CID 157790062
Actinium;bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-1-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol);bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
CID 158040391
Actinium;1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol;bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
CID 158627350
Ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane
CID 159305817
Actinium;bis(1-(2,4-diethylcyclopentyl)-4-(1,3-dioxan-2-yl)butan-1-ol);bis(1-(2,4-diethylcyclopentyl)-4-(1,3-dioxan-2-yl)butan-2-ol);bis(6-(2,4-diethylcyclopentyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(2,4-diethylcyclopentyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
CID 161752093

Frequently Asked Questions

What is the IUPAC name of ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane?
The IUPAC name of ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane (CID 161482516) is ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane is C1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CCC.CCO.CCO.CCO.OCC1CCC(CO)CC1.
What is the InChIKey of ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane?
The InChIKey is WEOAZSAQBMMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6.C15H22.C10H16.C8H16O2.C3H8.3C2H6O/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-9-7-4-5-8(6-7)10(9)3-1;9-5-7-1-2-8(6-10)4-3-7;1-3-2;3*1-2-3/h11-12,16-17H,5-10H2,1-4H3;8-15H,1-7H2;2*7-10H,1-6H2;3H2,1-2H3;3*3H,2H2,1H3.
What are the key properties of ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane?
ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane has a molecular weight of 969.48 g/mol, XLogP of 9.49, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;[4-(hydroxymethyl)cyclohexyl]methanol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;propane;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 161482516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).