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

C21H32O4 — CID 162819225

IUPAC3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one
SMILESC=C1CC(O)C2C(C)(C)CCCC2(C)C1CC=C1CC(OC)OC1=O
InChIInChI=1S/C21H32O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(24-5)25-19(14)23/h7,15-18,22H,1,6,8-12H2,2-5H3
InChIKeySKZQVECBFCRNQM-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.99
Rot. Bonds3

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

3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one (PubChem CID 162819225) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one.

Molecular Properties

Compound Name3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one
PubChem CID162819225
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one
SMILESC=C1CC(O)C2C(C)(C)CCCC2(C)C1CC=C1CC(OC)OC1=O
InChIInChI=1S/C21H32O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(24-5)25-19(14)23/h7,15-18,22H,1,6,8-12H2,2-5H3
InChIKeySKZQVECBFCRNQM-UHFFFAOYSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[2-[(1S,4R,4aR,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 163005730
(3E)-3-[2-[(1S,4R,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10892515
(3E,5S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
CID 162671230
(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
CID 52947373
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10881199
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103
(3E)-3-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91980716
2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
CID 73001740
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568
(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968806
(1S,4aR,5S,8S,8aS)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968808
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one?
The IUPAC name of 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one (CID 162819225) is 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one.
What is the SMILES notation for 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one?
The canonical SMILES for 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one is C=C1CC(O)C2C(C)(C)CCCC2(C)C1CC=C1CC(OC)OC1=O.
What is the InChIKey of 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one?
The InChIKey is SKZQVECBFCRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(24-5)25-19(14)23/h7,15-18,22H,1,6,8-12H2,2-5H3.
What are the key properties of 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one?
3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one has a molecular weight of 348.48 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-methoxyoxolan-2-one is sourced from PubChem (CID 162819225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).