[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate

C17H26O2 — CID 101204918

IUPAC[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)CC[C@H](C)[C@@H]12
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h8,12,15-17H,6-7,9H2,1-5H3/t12-,15-,16-,17+/m0/s1
InChIKeyCWMAZHJECLOCQL-OSMBCOQSSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds1

About [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 101204918) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID101204918
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)CC[C@H](C)[C@@H]12
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h8,12,15-17H,6-7,9H2,1-5H3/t12-,15-,16-,17+/m0/s1
InChIKeyCWMAZHJECLOCQL-OSMBCOQSSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 101204918) is [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)CC[C@H](C)[C@@H]12.
What is the InChIKey of [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is CWMAZHJECLOCQL-OSMBCOQSSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h8,12,15-17H,6-7,9H2,1-5H3/t12-,15-,16-,17+/m0/s1.
What are the key properties of [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 101204918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).