[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate

C13H22O4 — CID 10911709

IUPAC[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
SMILESC=C[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]1COC(C)=O
InChIInChI=1S/C13H22O4/c1-5-12(3)10(8-17-9(2)14)13(4,16)7-6-11(12)15/h5,10-11,15-16H,1,6-8H2,2-4H3/t10-,11-,12-,13-/m0/s1
InChIKeySGZVMBCAFAFWNY-CYDGBPFRSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds3

About [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate

[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate (PubChem CID 10911709) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
PubChem CID10911709
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
SMILESC=C[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]1COC(C)=O
InChIInChI=1S/C13H22O4/c1-5-12(3)10(8-17-9(2)14)13(4,16)7-6-11(12)15/h5,10-11,15-16H,1,6-8H2,2-4H3/t10-,11-,12-,13-/m0/s1
InChIKeySGZVMBCAFAFWNY-CYDGBPFRSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 138976454
[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
CID 134856502
CID 100975612
CID 100975612
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
cyclopropylmethyl acetate
CID 538333
[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
CID 102057388
2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 135034783
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate (CID 10911709) is [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate is C=C[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]1COC(C)=O.
What is the InChIKey of [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate?
The InChIKey is SGZVMBCAFAFWNY-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-12(3)10(8-17-9(2)14)13(4,16)7-6-11(12)15/h5,10-11,15-16H,1,6-8H2,2-4H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate?
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate has a molecular weight of 242.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 10911709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).