3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

C27H40O4 — CID 127033674

IUPAC3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESC=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C27H40O4/c1-16(2)9-8-13-27(7)22-11-10-17(3)21(26(22,6)14-12-23(27)28)15-20-24(29)18(4)19(5)31-25(20)30/h9,21-23,28-29H,3,8,10-15H2,1-2,4-7H3/t21-,22-,23-,26-,27+/m1/s1
InChIKeyDZEAYBRRTVFUAI-GYPJDVINSA-N
MW428.61 g/mol
LogP6.00
Rot. Bonds5

About 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 127033674) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID127033674
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESC=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C27H40O4/c1-16(2)9-8-13-27(7)22-11-10-17(3)21(26(22,6)14-12-23(27)28)15-20-24(29)18(4)19(5)31-25(20)30/h9,21-23,28-29H,3,8,10-15H2,1-2,4-7H3/t21-,22-,23-,26-,27+/m1/s1
InChIKeyDZEAYBRRTVFUAI-GYPJDVINSA-N
XLogP6.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 127033674) is 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O.
What is the InChIKey of 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is DZEAYBRRTVFUAI-GYPJDVINSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(2)9-8-13-27(7)22-11-10-17(3)21(26(22,6)14-12-23(27)28)15-20-24(29)18(4)19(5)31-25(20)30/h9,21-23,28-29H,3,8,10-15H2,1-2,4-7H3/t21-,22-,23-,26-,27+/m1/s1.
What are the key properties of 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one has a molecular weight of 428.61 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 127033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).