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

C17H26O3 — CID 162816120

IUPAC(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
SMILESC=C(C)C1CC2(C)C(=CC(O)CC2C)CC1OC(C)=O
InChIInChI=1S/C17H26O3/c1-10(2)15-9-17(5)11(3)6-14(19)7-13(17)8-16(15)20-12(4)18/h7,11,14-16,19H,1,6,8-9H2,2-5H3
InChIKeyLNCIWDUEYDVOES-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.24
Rot. Bonds2

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

(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate (PubChem CID 162816120) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
PubChem CID162816120
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
SMILESC=C(C)C1CC2(C)C(=CC(O)CC2C)CC1OC(C)=O
InChIInChI=1S/C17H26O3/c1-10(2)15-9-17(5)11(3)6-14(19)7-13(17)8-16(15)20-12(4)18/h7,11,14-16,19H,1,6,8-9H2,2-5H3
InChIKeyLNCIWDUEYDVOES-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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Related Compounds

2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
CID 74052278
(3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520159
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 78173699
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 46176121
methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 10936114
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The IUPAC name of (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate (CID 162816120) is (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate.
What is the SMILES notation for (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The canonical SMILES for (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate is C=C(C)C1CC2(C)C(=CC(O)CC2C)CC1OC(C)=O.
What is the InChIKey of (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The InChIKey is LNCIWDUEYDVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)15-9-17(5)11(3)6-14(19)7-13(17)8-16(15)20-12(4)18/h7,11,14-16,19H,1,6,8-9H2,2-5H3.
What are the key properties of (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-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 (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate is sourced from PubChem (CID 162816120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).