(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione

C15H18O6 — CID 134952916

IUPAC(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
SMILESC[C@@H]1CC[C@]23OC(=O)CC12CC(=O)[C@@]1(O)C(=O)OC[C@]13C
InChIInChI=1S/C15H18O6/c1-8-3-4-14-12(2)7-20-11(18)15(12,19)9(16)5-13(8,14)6-10(17)21-14/h8,19H,3-7H2,1-2H3/t8-,12+,13?,14-,15-/m1/s1
InChIKeyWKVRCQMGGUTPCD-AAMBSQIPSA-N
MW294.30 g/mol
LogP0.36
Rot. Bonds

About (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione

(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione (PubChem CID 134952916) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione.

Molecular Properties

Compound Name(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
PubChem CID134952916
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
SMILESC[C@@H]1CC[C@]23OC(=O)CC12CC(=O)[C@@]1(O)C(=O)OC[C@]13C
InChIInChI=1S/C15H18O6/c1-8-3-4-14-12(2)7-20-11(18)15(12,19)9(16)5-13(8,14)6-10(17)21-14/h8,19H,3-7H2,1-2H3/t8-,12+,13?,14-,15-/m1/s1
InChIKeyWKVRCQMGGUTPCD-AAMBSQIPSA-N
XLogP0.36
TPSA89.90 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 ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The IUPAC name of (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione (CID 134952916) is (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione.
What is the SMILES notation for (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The canonical SMILES for (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione is C[C@@H]1CC[C@]23OC(=O)CC12CC(=O)[C@@]1(O)C(=O)OC[C@]13C.
What is the InChIKey of (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The InChIKey is WKVRCQMGGUTPCD-AAMBSQIPSA-N. The full InChI is InChI=1S/C15H18O6/c1-8-3-4-14-12(2)7-20-11(18)15(12,19)9(16)5-13(8,14)6-10(17)21-14/h8,19H,3-7H2,1-2H3/t8-,12+,13?,14-,15-/m1/s1.
What are the key properties of (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione has a molecular weight of 294.30 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione is sourced from PubChem (CID 134952916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).