(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione

C15H20O4 — CID 101356936

IUPAC(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@@H](C)OC(=O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-7-4-5-10-8(2)15(17)19-14(10)13-9(3)18-12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9+,10-,11-,13-,14-/m0/s1
InChIKeyMILMMXLPUBIAAD-QFILMLMFSA-N
MW264.32 g/mol
LogP2.08
Rot. Bonds

About (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione

(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione (PubChem CID 101356936) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione.

Molecular Properties

Compound Name(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
PubChem CID101356936
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@@H](C)OC(=O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-7-4-5-10-8(2)15(17)19-14(10)13-9(3)18-12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9+,10-,11-,13-,14-/m0/s1
InChIKeyMILMMXLPUBIAAD-QFILMLMFSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione with MolForge

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Related Compounds

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CID 162872678
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
(1R,2R,5R,6R,10S,12S,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 22297766
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 14285660
(3S,3aR,4S,6aR,9S,9aS,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 10800690
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CID 162816865
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(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
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(3S,3aR,4S,6aR,8S,9R,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992585

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione?
The IUPAC name of (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione (CID 101356936) is (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione.
What is the SMILES notation for (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione?
The canonical SMILES for (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione is C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@@H](C)OC(=O)C[C@@H]12.
What is the InChIKey of (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione?
The InChIKey is MILMMXLPUBIAAD-QFILMLMFSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-5-10-8(2)15(17)19-14(10)13-9(3)18-12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9+,10-,11-,13-,14-/m0/s1.
What are the key properties of (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione?
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione has a molecular weight of 264.32 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione is sourced from PubChem (CID 101356936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).