[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate

C22H30O6 — CID 70681304

IUPAC[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate
SMILESC=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1
InChIInChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19+,21-,22+/m1/s1
InChIKeyKMXSIXIXRFATQL-MGRIULBKSA-N
MW390.48 g/mol
LogP3.35
Rot. Bonds2

About [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate

[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate (PubChem CID 70681304) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate
PubChem CID70681304
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate
SMILESC=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1
InChIInChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19+,21-,22+/m1/s1
InChIKeyKMXSIXIXRFATQL-MGRIULBKSA-N
XLogP3.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate with MolForge

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Related Compounds

1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782
[(1R,2S,5E,11S,12R,16R)-2-hydroxy-6,10-dimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[9.6.1.012,16]octadeca-5,9-dien-2-yl]methyl acetate
CID 163188989
[(3aR,5S,6S,9E,13E,15R,15aR)-5-acetyloxy-6,15-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate
CID 45271265
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
[(3aR,5Z,9E,13E,15R,15aR)-15-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-6-yl]methyl acetate
CID 162917258
[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 11823430
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
CID 46930774

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate?
The IUPAC name of [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate (CID 70681304) is [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate.
What is the SMILES notation for [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate?
The canonical SMILES for [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate is C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1.
What is the InChIKey of [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate?
The InChIKey is KMXSIXIXRFATQL-MGRIULBKSA-N. The full InChI is InChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19+,21-,22+/m1/s1.
What are the key properties of [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate?
[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate has a molecular weight of 390.48 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate is sourced from PubChem (CID 70681304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).