[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate

C27H44O6 — CID 23872136

IUPAC[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate
SMILESC=C1C(O)CC2[C@@](C)(COC(C)=O)CC(O)C[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)C(C)CC
InChIInChI=1S/C27H44O6/c1-8-18(3)25(31)32-12-11-17(2)9-10-22-19(4)23(30)13-24-26(6,16-33-20(5)28)14-21(29)15-27(22,24)7/h11,18,21-24,29-30H,4,8-10,12-16H2,1-3,5-7H3/b17-11+/t18?,21?,22-,23?,24?,26+,27+/m0/s1
InChIKeyPQCWDDLBWXLLJD-OOWYUEPQSA-N
MW464.64 g/mol
LogP4.59
Rot. Bonds9

About [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate

[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate (PubChem CID 23872136) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate
PubChem CID23872136
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate
SMILESC=C1C(O)CC2[C@@](C)(COC(C)=O)CC(O)C[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)C(C)CC
InChIInChI=1S/C27H44O6/c1-8-18(3)25(31)32-12-11-17(2)9-10-22-19(4)23(30)13-24-26(6,16-33-20(5)28)14-21(29)15-27(22,24)7/h11,18,21-24,29-30H,4,8-10,12-16H2,1-3,5-7H3/b17-11+/t18?,21?,22-,23?,24?,26+,27+/m0/s1
InChIKeyPQCWDDLBWXLLJD-OOWYUEPQSA-N
XLogP4.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate with MolForge

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Related Compounds

[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 10601684
4-(hydroxymethyl)-8-(5-hydroxy-3-methylpent-3-enyl)-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 75069287
(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 100933185
[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163028660
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-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 162996953
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
(1R,3R,4aS,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 38353353
(1R,3S,4aR,5S,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 51683688

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate?
The IUPAC name of [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate (CID 23872136) is [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate.
What is the SMILES notation for [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate?
The canonical SMILES for [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate is C=C1C(O)CC2[C@@](C)(COC(C)=O)CC(O)C[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)C(C)CC.
What is the InChIKey of [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate?
The InChIKey is PQCWDDLBWXLLJD-OOWYUEPQSA-N. The full InChI is InChI=1S/C27H44O6/c1-8-18(3)25(31)32-12-11-17(2)9-10-22-19(4)23(30)13-24-26(6,16-33-20(5)28)14-21(29)15-27(22,24)7/h11,18,21-24,29-30H,4,8-10,12-16H2,1-3,5-7H3/b17-11+/t18?,21?,22-,23?,24?,26+,27+/m0/s1.
What are the key properties of [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate?
[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate has a molecular weight of 464.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate is sourced from PubChem (CID 23872136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).