2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone

C20H28O4 — CID 102062191

IUPAC2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
SMILESC=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)c1ccoc1
InChIInChI=1S/C20H28O4/c1-12-9-16(22)18-19(2,3)17(23)5-7-20(18,4)14(12)10-15(21)13-6-8-24-11-13/h6,8,11,14,16-18,22-23H,1,5,7,9-10H2,2-4H3/t14-,16+,17-,18-,20+/m0/s1
InChIKeyOAWQSRVHXWNLTG-PIUDJOPYSA-N
MW332.44 g/mol
LogP3.59
Rot. Bonds3

About 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone

2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone (PubChem CID 102062191) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
PubChem CID102062191
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
SMILESC=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)c1ccoc1
InChIInChI=1S/C20H28O4/c1-12-9-16(22)18-19(2,3)17(23)5-7-20(18,4)14(12)10-15(21)13-6-8-24-11-13/h6,8,11,14,16-18,22-23H,1,5,7,9-10H2,2-4H3/t14-,16+,17-,18-,20+/m0/s1
InChIKeyOAWQSRVHXWNLTG-PIUDJOPYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.59
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 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone?
The IUPAC name of 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone (CID 102062191) is 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone.
What is the SMILES notation for 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone?
The canonical SMILES for 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone is C=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)c1ccoc1.
What is the InChIKey of 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone?
The InChIKey is OAWQSRVHXWNLTG-PIUDJOPYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-9-16(22)18-19(2,3)17(23)5-7-20(18,4)14(12)10-15(21)13-6-8-24-11-13/h6,8,11,14,16-18,22-23H,1,5,7,9-10H2,2-4H3/t14-,16+,17-,18-,20+/m0/s1.
What are the key properties of 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone?
2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone is sourced from PubChem (CID 102062191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).