[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate

C22H36O2 — CID 71594607

IUPAC[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O
InChIInChI=1S/C22H36O2/c1-8-21(6,24-17(3)23)15-12-18-16(2)10-11-19-20(4,5)13-9-14-22(18,19)7/h8,18-19H,1-2,9-15H2,3-7H3/t18-,19-,21-,22+/m0/s1
InChIKeyYUDLAQPHRRNKDE-BLKABHOGSA-N
MW332.53 g/mol
LogP6.07
Rot. Bonds5

About [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate

[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate (PubChem CID 71594607) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate
PubChem CID71594607
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O
InChIInChI=1S/C22H36O2/c1-8-21(6,24-17(3)23)15-12-18-16(2)10-11-19-20(4,5)13-9-14-22(18,19)7/h8,18-19H,1-2,9-15H2,3-7H3/t18-,19-,21-,22+/m0/s1
InChIKeyYUDLAQPHRRNKDE-BLKABHOGSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate (CID 71594607) is [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate is C=C[C@@](C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O.
What is the InChIKey of [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate?
The InChIKey is YUDLAQPHRRNKDE-BLKABHOGSA-N. The full InChI is InChI=1S/C22H36O2/c1-8-21(6,24-17(3)23)15-12-18-16(2)10-11-19-20(4,5)13-9-14-22(18,19)7/h8,18-19H,1-2,9-15H2,3-7H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate?
[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate has a molecular weight of 332.53 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 71594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).