2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol

C26H44O7 — CID 162989973

IUPAC2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
SMILESC=CC(C)(O)CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C
InChIInChI=1S/C26H44O7/c1-6-25(4,31)13-10-17-16(2)8-9-19-24(3,11-7-12-26(17,19)5)15-32-23-22(30)21(29)20(28)18(14-27)33-23/h6,17-23,27-31H,1-2,7-15H2,3-5H3
InChIKeyYJHSSMCFOJLLFV-UHFFFAOYSA-N
MW468.63 g/mol
LogP2.30
Rot. Bonds8

About 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162989973) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
PubChem CID162989973
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
SMILESC=CC(C)(O)CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C
InChIInChI=1S/C26H44O7/c1-6-25(4,31)13-10-17-16(2)8-9-19-24(3,11-7-12-26(17,19)5)15-32-23-22(30)21(29)20(28)18(14-27)33-23/h6,17-23,27-31H,1-2,7-15H2,3-5H3
InChIKeyYJHSSMCFOJLLFV-UHFFFAOYSA-N
XLogP2.30
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,4aR,5S,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162924368
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
4-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
CID 75179833
(2R,3R,4S,5S,6R)-2-[[(1R,4aS,5R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163071582
2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162993006
(2R,3R,4S,5S,6R)-2-[5-[(1R,4aR,5S,6R,8aS)-5-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163064289
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 95224972
(3Z)-3-[2-[(1R,5R,7R,8aS)-7-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 10052128
(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24762420
(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24762419

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol (CID 162989973) is 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol is C=CC(C)(O)CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C.
What is the InChIKey of 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is YJHSSMCFOJLLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O7/c1-6-25(4,31)13-10-17-16(2)8-9-19-24(3,11-7-12-26(17,19)5)15-32-23-22(30)21(29)20(28)18(14-27)33-23/h6,17-23,27-31H,1-2,7-15H2,3-5H3.
What are the key properties of 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 468.63 g/mol, XLogP of 2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).