[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate

C22H36O4 — CID 146682185

IUPAC[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@@]1(C)CC[C@H](C(C)C)/C1=C/C[C@]2(C)O
InChIInChI=1S/C22H36O4/c1-13(2)16-6-8-21(4)11-17-15(12-26-14(3)23)10-19(24)20(17)22(5,25)9-7-18(16)21/h7,13,15-17,19-20,24-25H,6,8-12H2,1-5H3/b18-7-/t15-,16+,17+,19+,20-,21+,22-/m0/s1
InChIKeyIGDSFDJTJMVTDM-KBSBJJLISA-N
MW364.53 g/mol
LogP3.71
Rot. Bonds3

About [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate

[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate (PubChem CID 146682185) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate
PubChem CID146682185
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@@]1(C)CC[C@H](C(C)C)/C1=C/C[C@]2(C)O
InChIInChI=1S/C22H36O4/c1-13(2)16-6-8-21(4)11-17-15(12-26-14(3)23)10-19(24)20(17)22(5,25)9-7-18(16)21/h7,13,15-17,19-20,24-25H,6,8-12H2,1-5H3/b18-7-/t15-,16+,17+,19+,20-,21+,22-/m0/s1
InChIKeyIGDSFDJTJMVTDM-KBSBJJLISA-N
XLogP3.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate with MolForge

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Related Compounds

14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-ene-4,10,12-triol
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[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate
CID 11121673
[(6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl acetate
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[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 121215891
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 162880610
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
CID 70421981
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
CID 22832355
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
[(1R,2R,4E,8R,9E,11S)-2,8-dihydroxy-1,4,8-trimethyl-11-propan-2-ylcyclotrideca-4,9-dien-1-yl]methyl acetate
CID 10021836

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate?
The IUPAC name of [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate (CID 146682185) is [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate.
What is the SMILES notation for [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate?
The canonical SMILES for [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@@]1(C)CC[C@H](C(C)C)/C1=C/C[C@]2(C)O.
What is the InChIKey of [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate?
The InChIKey is IGDSFDJTJMVTDM-KBSBJJLISA-N. The full InChI is InChI=1S/C22H36O4/c1-13(2)16-6-8-21(4)11-17-15(12-26-14(3)23)10-19(24)20(17)22(5,25)9-7-18(16)21/h7,13,15-17,19-20,24-25H,6,8-12H2,1-5H3/b18-7-/t15-,16+,17+,19+,20-,21+,22-/m0/s1.
What are the key properties of [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate?
[(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate has a molecular weight of 364.53 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate is sourced from PubChem (CID 146682185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).