(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

C13H18O4 — CID 135060161

IUPAC(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESC[C@]12CC[C@](O)(C/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2
InChIInChI=1S/C13H18O4/c1-12-5-6-13(15,17-12)4-2-3-9-7-11(14)16-10(9)8-12/h2-3,9-10,15H,4-8H2,1H3/b3-2-/t9-,10-,12+,13+/m1/s1
InChIKeyHDPRBDLNEAUNMO-NZPQRVSISA-N
MW238.28 g/mol
LogP1.53
Rot. Bonds

About (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (PubChem CID 135060161) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.

Molecular Properties

Compound Name(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
PubChem CID135060161
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESC[C@]12CC[C@](O)(C/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2
InChIInChI=1S/C13H18O4/c1-12-5-6-13(15,17-12)4-2-3-9-7-11(14)16-10(9)8-12/h2-3,9-10,15H,4-8H2,1H3/b3-2-/t9-,10-,12+,13+/m1/s1
InChIKeyHDPRBDLNEAUNMO-NZPQRVSISA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one with MolForge

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Related Compounds

(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 135086113
(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 139362449
(3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoic acid
CID 24754800
(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one
CID 24754801
(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 24754871
(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
CID 42636879
(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 46201121
(1R,3R,7S,8Z,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 46201122
(1R,3R,7R,8Z,11S)-8,9-dihydroxy-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 101453211
(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 177411279
(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 177455961
(3aS,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 177536705

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The IUPAC name of (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (CID 135060161) is (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.
What is the SMILES notation for (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The canonical SMILES for (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is C[C@]12CC[C@](O)(C/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2.
What is the InChIKey of (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The InChIKey is HDPRBDLNEAUNMO-NZPQRVSISA-N. The full InChI is InChI=1S/C13H18O4/c1-12-5-6-13(15,17-12)4-2-3-9-7-11(14)16-10(9)8-12/h2-3,9-10,15H,4-8H2,1H3/b3-2-/t9-,10-,12+,13+/m1/s1.
What are the key properties of (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one has a molecular weight of 238.28 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is sourced from PubChem (CID 135060161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).