(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one

C28H36O6 — CID 139190613

IUPAC(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
SMILESC=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32.C=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32
InChIInChI=1S/2C14H18O3/c2*1-7-6-10(15)12-8(2)14(16)17-11-5-3-4-9(7)13(11)12/h2*10-13,15H,2-6H2,1H3/t2*10-,11-,12+,13-/m00/s1
InChIKeyIYJZLWXDANNRMB-LEARRHPOSA-N
MW468.59 g/mol
LogP3.93
Rot. Bonds

About (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one

(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one (PubChem CID 139190613) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one.

Molecular Properties

Compound Name(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
PubChem CID139190613
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
SMILESC=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32.C=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32
InChIInChI=1S/2C14H18O3/c2*1-7-6-10(15)12-8(2)14(16)17-11-5-3-4-9(7)13(11)12/h2*10-13,15H,2-6H2,1H3/t2*10-,11-,12+,13-/m00/s1
InChIKeyIYJZLWXDANNRMB-LEARRHPOSA-N
XLogP3.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
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,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(3aR,4R,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 123384778
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 162859899
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 5367515
(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate
CID 14137538
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 134867217
(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 25179931

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one?
The IUPAC name of (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one (CID 139190613) is (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one.
What is the SMILES notation for (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one?
The canonical SMILES for (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one is C=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32.C=C1C(=O)O[C@H]2CCCC3=C(C)C[C@H](O)[C@@H]1[C@@H]32.
What is the InChIKey of (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one?
The InChIKey is IYJZLWXDANNRMB-LEARRHPOSA-N. The full InChI is InChI=1S/2C14H18O3/c2*1-7-6-10(15)12-8(2)14(16)17-11-5-3-4-9(7)13(11)12/h2*10-13,15H,2-6H2,1H3/t2*10-,11-,12+,13-/m00/s1.
What are the key properties of (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one?
(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one has a molecular weight of 468.59 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one is sourced from PubChem (CID 139190613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).