(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione

C20H28O3 — CID 44567221

IUPAC(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione
SMILESC=C1CC/C=C(\C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O
InChIInChI=1S/C20H28O3/c1-12(2)18-16(22)11-19(5)10-15(21)14(4)8-6-7-13(3)9-17-20(18,19)23-17/h7,12,17-18H,4,6,8-11H2,1-3,5H3/b13-7+/t17-,18+,19+,20-/m1/s1
InChIKeyGBQBSZHGWQDJFQ-DOKOQSFGSA-N
MW316.44 g/mol
LogP4.02
Rot. Bonds1

About (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione

(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione (PubChem CID 44567221) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione.

Molecular Properties

Compound Name(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione
PubChem CID44567221
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione
SMILESC=C1CC/C=C(\C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O
InChIInChI=1S/C20H28O3/c1-12(2)18-16(22)11-19(5)10-15(21)14(4)8-6-7-13(3)9-17-20(18,19)23-17/h7,12,17-18H,4,6,8-11H2,1-3,5H3/b13-7+/t17-,18+,19+,20-/m1/s1
InChIKeyGBQBSZHGWQDJFQ-DOKOQSFGSA-N
XLogP4.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione 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

(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
CID 164626242
CID 10040623
CID 10040623
(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 122471062
(1R,2Z,6R,10S,12S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
CID 12116937
(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040055
rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040056
(1R,2Z,6R,10S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
CID 9923581
(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
CID 44567220
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 53326625
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
3,7,7,10,14-Pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
CID 78410710
(1Z,4S,6S,12S,15S)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
CID 162905992

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione?
The IUPAC name of (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione (CID 44567221) is (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione.
What is the SMILES notation for (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione?
The canonical SMILES for (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione is C=C1CC/C=C(\C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O.
What is the InChIKey of (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione?
The InChIKey is GBQBSZHGWQDJFQ-DOKOQSFGSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)18-16(22)11-19(5)10-15(21)14(4)8-6-7-13(3)9-17-20(18,19)23-17/h7,12,17-18H,4,6,8-11H2,1-3,5H3/b13-7+/t17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione?
(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione has a molecular weight of 316.44 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione is sourced from PubChem (CID 44567221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).