4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C21H32O3 — CID 10688041

IUPAC4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O
InChIInChI=1S/C21H32O3/c1-15-6-9-18-20(2,14-23-4)11-5-12-21(18,3)17(15)8-7-16-10-13-24-19(16)22/h10,17-18H,1,5-9,11-14H2,2-4H3/t17-,18?,20+,21+/m0/s1
InChIKeyRZMSHTBTEYFWPQ-MWBYQJBMSA-N
MW332.48 g/mol
LogP4.68
Rot. Bonds5

About 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 10688041) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID10688041
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O
InChIInChI=1S/C21H32O3/c1-15-6-9-18-20(2,14-23-4)11-5-12-21(18,3)17(15)8-7-16-10-13-24-19(16)22/h10,17-18H,1,5-9,11-14H2,2-4H3/t17-,18?,20+,21+/m0/s1
InChIKeyRZMSHTBTEYFWPQ-MWBYQJBMSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 10688041) is 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CCC2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is RZMSHTBTEYFWPQ-MWBYQJBMSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-6-9-18-20(2,14-23-4)11-5-12-21(18,3)17(15)8-7-16-10-13-24-19(16)22/h10,17-18H,1,5-9,11-14H2,2-4H3/t17-,18?,20+,21+/m0/s1.
What are the key properties of 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 332.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,5S,8aR)-5-(methoxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 10688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).