[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C18H30O4 — CID 15481336

IUPAC[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C18H30O4/c1-12(20)22-18(5)11-13(21)15-16(2,3)8-6-9-17(15,4)14(18)7-10-19/h10,13-15,21H,6-9,11H2,1-5H3/t13-,14+,15-,17+,18+/m0/s1
InChIKeyDPYXGHFEHCNGIY-BBZRVKOSSA-N
MW310.43 g/mol
LogP3.11
Rot. Bonds3

About [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 15481336) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID15481336
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C18H30O4/c1-12(20)22-18(5)11-13(21)15-16(2,3)8-6-9-17(15,4)14(18)7-10-19/h10,13-15,21H,6-9,11H2,1-5H3/t13-,14+,15-,17+,18+/m0/s1
InChIKeyDPYXGHFEHCNGIY-BBZRVKOSSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Related Compounds

dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
CID 102217379
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
(1S,3R,4R,4aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 101113600
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
(4aS,8aS,10R)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-8a,10-diol
CID 144526385
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
(3aS,5S,5aS,9aS,9bR)-3a-(hydroxymethyl)-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 101113599
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 163011849
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
CID 102594528
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 15481336) is [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@]1(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O.
What is the InChIKey of [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is DPYXGHFEHCNGIY-BBZRVKOSSA-N. The full InChI is InChI=1S/C18H30O4/c1-12(20)22-18(5)11-13(21)15-16(2,3)8-6-9-17(15,4)14(18)7-10-19/h10,13-15,21H,6-9,11H2,1-5H3/t13-,14+,15-,17+,18+/m0/s1.
What are the key properties of [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 310.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 15481336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).