2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate

C16H25O3- — CID 134972571

IUPAC2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate
SMILESCC1CCC2=C(CCC[C@]2(C)CO)[C@@]1(C)CC(=O)[O-]
InChIInChI=1S/C16H26O3/c1-11-6-7-12-13(16(11,3)9-14(18)19)5-4-8-15(12,2)10-17/h11,17H,4-10H2,1-3H3,(H,18,19)/p-1/t11?,15-,16+/m1/s1
InChIKeyAKXSWYFXXBHQOI-ZNQYIGRYSA-M
MW265.37 g/mol
LogP2.04
Rot. Bonds3

About 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate

2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate (PubChem CID 134972571) has the molecular formula C16H25O3- and a molecular weight of 265.37 g/mol. Its IUPAC name is 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Name2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate
PubChem CID134972571
Molecular FormulaC16H25O3-
Molecular Weight265.37 g/mol
Exact Mass265.18
IUPAC Name2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate
SMILESCC1CCC2=C(CCC[C@]2(C)CO)[C@@]1(C)CC(=O)[O-]
InChIInChI=1S/C16H26O3/c1-11-6-7-12-13(16(11,3)9-14(18)19)5-4-8-15(12,2)10-17/h11,17H,4-10H2,1-3H3,(H,18,19)/p-1/t11?,15-,16+/m1/s1
InChIKeyAKXSWYFXXBHQOI-ZNQYIGRYSA-M
XLogP2.04
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 52.04
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

12Alpha-Hydroxy-8,15-Isopimaradien-18-Oic Acid
CID 51040469
1,4a-Dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 288363
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclohexyl)-
CID 206839
1-Cyclohexe-1-acetic acid, 4-cyclohexyl-alpha,alpha-dimethyl-
CID 206759
8,13(15)-Abietadienoic Acid
CID 11543995
(1S,2R,8aS)-1-ethyl-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 101922019
(3R)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162958915
(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163036268
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
CID 2843614
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonanoic acid
CID 9549212
13Alphah-delta8-dihydroabietic acid
CID 14128687
(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
CID 162956324

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate?
The IUPAC name of 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate (CID 134972571) is 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate.
What is the SMILES notation for 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate?
The canonical SMILES for 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate is CC1CCC2=C(CCC[C@]2(C)CO)[C@@]1(C)CC(=O)[O-].
What is the InChIKey of 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate?
The InChIKey is AKXSWYFXXBHQOI-ZNQYIGRYSA-M. The full InChI is InChI=1S/C16H26O3/c1-11-6-7-12-13(16(11,3)9-14(18)19)5-4-8-15(12,2)10-17/h11,17H,4-10H2,1-3H3,(H,18,19)/p-1/t11?,15-,16+/m1/s1.
What are the key properties of 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate?
2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate has a molecular weight of 265.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 134972571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).