[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate

C25H42O4 — CID 10873213

IUPAC[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate
SMILESCC1=C(CC/C(C)=C/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(=O)CC(C)C)[C@H]1O
InChIInChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3/b17-11+/t21-,22+,23-,25+/m0/s1
InChIKeyKLRYQYMRBCEOHD-PKRSCGOWSA-N
MW406.61 g/mol
LogP5.19
Rot. Bonds7

About [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate

[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate (PubChem CID 10873213) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate
PubChem CID10873213
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate
SMILESCC1=C(CC/C(C)=C/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(=O)CC(C)C)[C@H]1O
InChIInChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3/b17-11+/t21-,22+,23-,25+/m0/s1
InChIKeyKLRYQYMRBCEOHD-PKRSCGOWSA-N
XLogP5.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate (CID 10873213) is [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate is CC1=C(CC/C(C)=C/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(=O)CC(C)C)[C@H]1O.
What is the InChIKey of [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate?
The InChIKey is KLRYQYMRBCEOHD-PKRSCGOWSA-N. The full InChI is InChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3/b17-11+/t21-,22+,23-,25+/m0/s1.
What are the key properties of [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate?
[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate has a molecular weight of 406.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate is sourced from PubChem (CID 10873213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).