2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid

C20H30O4 — CID 10711794

IUPAC2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1OC(O)C=C1C(=O)O
InChIInChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15-13(18(22)23)10-17(21)24-15/h10,14-17,21H,1,5-9,11H2,2-4H3,(H,22,23)/t14-,15?,16-,17?,20+/m0/s1
InChIKeyWMUHHECWRXDARQ-GISXUQSNSA-N
MW334.46 g/mol
LogP3.90
Rot. Bonds3

About 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid

2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid (PubChem CID 10711794) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid
PubChem CID10711794
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1OC(O)C=C1C(=O)O
InChIInChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15-13(18(22)23)10-17(21)24-15/h10,14-17,21H,1,5-9,11H2,2-4H3,(H,22,23)/t14-,15?,16-,17?,20+/m0/s1
InChIKeyWMUHHECWRXDARQ-GISXUQSNSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
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 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid?
The IUPAC name of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid (CID 10711794) is 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1OC(O)C=C1C(=O)O.
What is the InChIKey of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid?
The InChIKey is WMUHHECWRXDARQ-GISXUQSNSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15-13(18(22)23)10-17(21)24-15/h10,14-17,21H,1,5-9,11H2,2-4H3,(H,22,23)/t14-,15?,16-,17?,20+/m0/s1.
What are the key properties of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid?
2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid is sourced from PubChem (CID 10711794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).