(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione

C15H18O6 — CID 10870109

IUPAC(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
SMILESC=C1C(=O)[C@H](O)[C@@]23C[C@@H]1O[C@]2(C)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]13
InChIInChI=1S/C15H18O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6,8-9,11-12,17H,2,4-5H2,1,3H3/t6-,8+,9+,11+,12+,14-,15+/m1/s1
InChIKeyUGWYLYUJRHPKJY-BLRPRONUSA-N
MW294.30 g/mol
LogP0.19
Rot. Bonds

About (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione

(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione (PubChem CID 10870109) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione.

Molecular Properties

Compound Name(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
PubChem CID10870109
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
SMILESC=C1C(=O)[C@H](O)[C@@]23C[C@@H]1O[C@]2(C)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]13
InChIInChI=1S/C15H18O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6,8-9,11-12,17H,2,4-5H2,1,3H3/t6-,8+,9+,11+,12+,14-,15+/m1/s1
InChIKeyUGWYLYUJRHPKJY-BLRPRONUSA-N
XLogP0.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The IUPAC name of (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione (CID 10870109) is (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione.
What is the SMILES notation for (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The canonical SMILES for (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione is C=C1C(=O)[C@H](O)[C@@]23C[C@@H]1O[C@]2(C)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]13.
What is the InChIKey of (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The InChIKey is UGWYLYUJRHPKJY-BLRPRONUSA-N. The full InChI is InChI=1S/C15H18O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6,8-9,11-12,17H,2,4-5H2,1,3H3/t6-,8+,9+,11+,12+,14-,15+/m1/s1.
What are the key properties of (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
(1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione has a molecular weight of 294.30 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione is sourced from PubChem (CID 10870109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).