3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one

C20H28O4 — CID 12068805

IUPAC3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C20H28O4/c1-12-14(7-6-13-10-17(22)24-18(13)23)20(4)9-5-8-19(2,3)16(20)11-15(12)21/h6-7,10,14-16,18,21,23H,1,5,8-9,11H2,2-4H3/b7-6+/t14-,15-,16-,18?,20+/m0/s1
InChIKeyGHNHHZAECXQMOM-CJWWZTTKSA-N
MW332.44 g/mol
LogP3.11
Rot. Bonds2

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

3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (PubChem CID 12068805) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
PubChem CID12068805
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C20H28O4/c1-12-14(7-6-13-10-17(22)24-18(13)23)20(4)9-5-8-19(2,3)16(20)11-15(12)21/h6-7,10,14-16,18,21,23H,1,5,8-9,11H2,2-4H3/b7-6+/t14-,15-,16-,18?,20+/m0/s1
InChIKeyGHNHHZAECXQMOM-CJWWZTTKSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (CID 12068805) is 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1O.
What is the InChIKey of 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is GHNHHZAECXQMOM-CJWWZTTKSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-14(7-6-13-10-17(22)24-18(13)23)20(4)9-5-8-19(2,3)16(20)11-15(12)21/h6-7,10,14-16,18,21,23H,1,5,8-9,11H2,2-4H3/b7-6+/t14-,15-,16-,18?,20+/m0/s1.
What are the key properties of 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 332.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 12068805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).