6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol

C20H36O4 — CID 123576513

IUPAC6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol
SMILESOC1CCCC(OC(O)C2CCCCCC3CCCCC3CC2)O1
InChIInChI=1S/C20H36O4/c21-18-11-6-12-19(23-18)24-20(22)17-10-3-1-2-7-15-8-4-5-9-16(15)13-14-17/h15-22H,1-14H2
InChIKeyKUQAXSXTQOBKEA-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.33
Rot. Bonds3

About 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol

6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol (PubChem CID 123576513) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol.

Molecular Properties

Compound Name6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol
PubChem CID123576513
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol
SMILESOC1CCCC(OC(O)C2CCCCCC3CCCCC3CC2)O1
InChIInChI=1S/C20H36O4/c21-18-11-6-12-19(23-18)24-20(22)17-10-3-1-2-7-15-8-4-5-9-16(15)13-14-17/h15-22H,1-14H2
InChIKeyKUQAXSXTQOBKEA-UHFFFAOYSA-N
XLogP4.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol with MolForge

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Related Compounds

6-[1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl(hydroxy)methoxy]oxan-2-ol
CID 123363141
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
4-cycloheptyl-8-oxabicyclo[5.1.0]octane
CID 54192713
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclopentyl)methanol
CID 115840546
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
6-[(10-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)methoxy]oxan-2-ol
CID 123984001
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
CID 14045022

Frequently Asked Questions

What is the IUPAC name of 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol?
The IUPAC name of 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol (CID 123576513) is 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol.
What is the SMILES notation for 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol?
The canonical SMILES for 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol is OC1CCCC(OC(O)C2CCCCCC3CCCCC3CC2)O1.
What is the InChIKey of 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol?
The InChIKey is KUQAXSXTQOBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c21-18-11-6-12-19(23-18)24-20(22)17-10-3-1-2-7-15-8-4-5-9-16(15)13-14-17/h15-22H,1-14H2.
What are the key properties of 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol?
6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol has a molecular weight of 340.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-7-yl(hydroxy)methoxy]oxan-2-ol is sourced from PubChem (CID 123576513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).