(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate

C17H26O3 — CID 57145388

IUPAC(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
SMILESC=C(C)C1CCC(C)C2(O)CC(OC(C)=O)C(C)=CC12
InChIInChI=1S/C17H26O3/c1-10(2)14-7-6-12(4)17(19)9-16(20-13(5)18)11(3)8-15(14)17/h8,12,14-16,19H,1,6-7,9H2,2-5H3
InChIKeyDYBBOLHSPYTZJA-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.24
Rot. Bonds2

About (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate

(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate (PubChem CID 57145388) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
PubChem CID57145388
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
SMILESC=C(C)C1CCC(C)C2(O)CC(OC(C)=O)C(C)=CC12
InChIInChI=1S/C17H26O3/c1-10(2)14-7-6-12(4)17(19)9-16(20-13(5)18)11(3)8-15(14)17/h8,12,14-16,19H,1,6-7,9H2,2-5H3
InChIKeyDYBBOLHSPYTZJA-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
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 (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The IUPAC name of (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate (CID 57145388) is (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate.
What is the SMILES notation for (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The canonical SMILES for (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate is C=C(C)C1CCC(C)C2(O)CC(OC(C)=O)C(C)=CC12.
What is the InChIKey of (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The InChIKey is DYBBOLHSPYTZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)14-7-6-12(4)17(19)9-16(20-13(5)18)11(3)8-15(14)17/h8,12,14-16,19H,1,6-7,9H2,2-5H3.
What are the key properties of (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
(8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate has a molecular weight of 278.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate is sourced from PubChem (CID 57145388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).