[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate

C27H40O5 — CID 636729

IUPAC[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C27H40O5/c1-17(10-11-22(29)21-14-25(30)31-16-21)12-13-26(5)19(3)23(32-20(4)28)15-27(6)18(2)8-7-9-24(26)27/h10,14,19,22-24,29H,2,7-9,11-13,15-16H2,1,3-6H3/b17-10+/t19-,22+,23+,24-,26+,27+/m0/s1
InChIKeyDHZHHHTYJVQJEJ-VIYFSLSRSA-N
MW444.61 g/mol
LogP5.29
Rot. Bonds7

About [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate

[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 636729) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID636729
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C27H40O5/c1-17(10-11-22(29)21-14-25(30)31-16-21)12-13-26(5)19(3)23(32-20(4)28)15-27(6)18(2)8-7-9-24(26)27/h10,14,19,22-24,29H,2,7-9,11-13,15-16H2,1,3-6H3/b17-10+/t19-,22+,23+,24-,26+,27+/m0/s1
InChIKeyDHZHHHTYJVQJEJ-VIYFSLSRSA-N
XLogP5.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate (CID 636729) is [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate is C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](OC(C)=O)C[C@]12C.
What is the InChIKey of [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is DHZHHHTYJVQJEJ-VIYFSLSRSA-N. The full InChI is InChI=1S/C27H40O5/c1-17(10-11-22(29)21-14-25(30)31-16-21)12-13-26(5)19(3)23(32-20(4)28)15-27(6)18(2)8-7-9-24(26)27/h10,14,19,22-24,29H,2,7-9,11-13,15-16H2,1,3-6H3/b17-10+/t19-,22+,23+,24-,26+,27+/m0/s1.
What are the key properties of [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 444.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,4aS,8aS)-4-[(E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2H-furan-3-yl)hex-3-enyl]-3,4,8a-trimethyl-8-methylidene-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 636729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).