2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

C20H36O5 — CID 85258629

IUPAC2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1CC(O)C2(CO)C(CO)CCCC2C1(C)CCC(=CCO)CO
InChIInChI=1S/C20H36O5/c1-14-10-18(25)20(13-24)16(12-23)4-3-5-17(20)19(14,2)8-6-15(11-22)7-9-21/h7,14,16-18,21-25H,3-6,8-13H2,1-2H3
InChIKeyBKCZFESHWVQABG-UHFFFAOYSA-N
MW356.50 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 85258629) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID85258629
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1CC(O)C2(CO)C(CO)CCCC2C1(C)CCC(=CCO)CO
InChIInChI=1S/C20H36O5/c1-14-10-18(25)20(13-24)16(12-23)4-3-5-17(20)19(14,2)8-6-15(11-22)7-9-21/h7,14,16-18,21-25H,3-6,8-13H2,1-2H3
InChIKeyBKCZFESHWVQABG-UHFFFAOYSA-N
XLogP1.47
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol with MolForge

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Related Compounds

8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 51693012
(2R,3R,4S,5S,6R)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101192520
(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163054565
[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 177437742
2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol
CID 74002382
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
CID 38355618
2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
CID 162916486
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 85258629) is 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is CC1CC(O)C2(CO)C(CO)CCCC2C1(C)CCC(=CCO)CO.
What is the InChIKey of 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is BKCZFESHWVQABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-14-10-18(25)20(13-24)16(12-23)4-3-5-17(20)19(14,2)8-6-15(11-22)7-9-21/h7,14,16-18,21-25H,3-6,8-13H2,1-2H3.
What are the key properties of 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 356.50 g/mol, XLogP of 1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 85258629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).