methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate

C17H28O3 — CID 132575866

IUPACmethyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(C)[C@H](O)CC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h13-14,18H,6-10H2,1-5H3/t13-,14?,17-/m1/s1
InChIKeyIOFGSBQVWQBMEG-SNVMCYLTSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate

methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate (PubChem CID 132575866) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate
PubChem CID132575866
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(C)[C@H](O)CC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h13-14,18H,6-10H2,1-5H3/t13-,14?,17-/m1/s1
InChIKeyIOFGSBQVWQBMEG-SNVMCYLTSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
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

(+)-Isocupressic acid
CID 6438138
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
methyl (1S,4S,5R,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 73348781
3-Hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 14241024
15,16-Dihydroxy-8(17),13-labdadien-18-oic acid
CID 45360185
(12alpha)-12-Hydroxyabieta-7,13-dien-18-oic acid
CID 51136293
5-(4-Acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
CID 56776285
2-[4a-Formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 57509336
2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 16109818
12Alpha-Hydroxy-8,15-Isopimaradien-18-Oic Acid
CID 51040469
Lamesticumin E
CID 53355789
Mitchellene E
CID 54671805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate (CID 132575866) is methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate is COC(=O)CC1=C(C)[C@H](O)CC2C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate?
The InChIKey is IOFGSBQVWQBMEG-SNVMCYLTSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h13-14,18H,6-10H2,1-5H3/t13-,14?,17-/m1/s1.
What are the key properties of methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate?
methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 132575866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).