2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate

C18H32O4 — CID 44585997

IUPAC2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3/t14-,15+,16-,17-,18+/m0/s1
InChIKeyLMYKUXLTKAEJLC-FLXSYLCISA-N
MW312.45 g/mol
LogP2.91
Rot. Bonds4

About 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate

2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (PubChem CID 44585997) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
PubChem CID44585997
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3/t14-,15+,16-,17-,18+/m0/s1
InChIKeyLMYKUXLTKAEJLC-FLXSYLCISA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate with MolForge

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Related Compounds

Decahydro-2-hydroxy-2,5,5,8a-tetramethylnaphthalene-1-ethanol
CID 91915
Sclareol glycol
CID 11107904
[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
CID 101077957
Labdanic Acid Methyl Ester
CID 7057547
Labdanediol
CID 11130717
11,12-Diacetoxydrimane
CID 10758347
13,14,15,16-Tetranorlabdane-8alpha,12,18-triol
CID 13854967
1-Naphthaleneacetic acid, 2-(acetyloxy)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
CID 11130706
1-(5-hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14239431
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
Labd-13-en-8alpha-,15 diol
CID 49859626
[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-1,19-dihydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
CID 178306334

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (CID 44585997) is 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is CC(=O)OCC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The InChIKey is LMYKUXLTKAEJLC-FLXSYLCISA-N. The full InChI is InChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate has a molecular weight of 312.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 44585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).