(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one

C15H20O4 — CID 163192905

IUPAC(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CCC(=C)[C@@H](O)C[C@H]12
InChIInChI=1S/C15H20O4/c1-8-4-5-13-15(3,19-13)7-12-10(6-11(8)16)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyCDCBAZFKYUWUJE-KDBYPZKRSA-N
MW264.32 g/mol
LogP1.73
Rot. Bonds

About (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one

(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one (PubChem CID 163192905) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one.

Molecular Properties

Compound Name(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
PubChem CID163192905
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CCC(=C)[C@@H](O)C[C@H]12
InChIInChI=1S/C15H20O4/c1-8-4-5-13-15(3,19-13)7-12-10(6-11(8)16)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyCDCBAZFKYUWUJE-KDBYPZKRSA-N
XLogP1.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4aR,8R,8aS,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162930859
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
(3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 6441492
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione
CID 162931303
(1S,4R,6R,9E,11S)-10-(hydroxymethyl)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 163009537
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one?
The IUPAC name of (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one (CID 163192905) is (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one.
What is the SMILES notation for (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one?
The canonical SMILES for (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one is C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CCC(=C)[C@@H](O)C[C@H]12.
What is the InChIKey of (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one?
The InChIKey is CDCBAZFKYUWUJE-KDBYPZKRSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-13-15(3,19-13)7-12-10(6-11(8)16)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15+/m1/s1.
What are the key properties of (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one?
(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one has a molecular weight of 264.32 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one is sourced from PubChem (CID 163192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).