3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one

C20H30O3 — CID 85206432

IUPAC3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(O)CC1=CC(=O)OC1
InChIInChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15(21)10-14-11-17(22)23-12-14/h11,15-16,18,21H,1,5-10,12H2,2-4H3
InChIKeyLASHAKYHWZTYLP-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.02
Rot. Bonds3

About 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one

3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one (PubChem CID 85206432) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one
PubChem CID85206432
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(O)CC1=CC(=O)OC1
InChIInChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15(21)10-14-11-17(22)23-12-14/h11,15-16,18,21H,1,5-10,12H2,2-4H3
InChIKeyLASHAKYHWZTYLP-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 163051536
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 101445552
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2,5-dione
CID 147025580
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol
CID 11796302
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(2S)-2-[[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 163037353
2-[[(1R,4aR,4bS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 10045716
(2R)-4-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 5316082
(2R)-4-[2-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 102413421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one (CID 85206432) is 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one is C=C1CCC2C(C)(C)CCCC2(C)C1C(O)CC1=CC(=O)OC1.
What is the InChIKey of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one?
The InChIKey is LASHAKYHWZTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15(21)10-14-11-17(22)23-12-14/h11,15-16,18,21H,1,5-10,12H2,2-4H3.
What are the key properties of 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one?
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one is sourced from PubChem (CID 85206432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).