(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione

C14H18O4 — CID 11288148

IUPAC(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione
SMILESC[C@@H]1[C@H]2CCC(=O)[C@H]3C(=O)[C@]1(C)C(=O)[C@@](C)(O)[C@H]32
InChIInChI=1S/C14H18O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-7,9-10,18H,4-5H2,1-3H3/t6-,7-,9-,10+,13-,14+/m1/s1
InChIKeyDNVZKCLFZKHNIP-CJHXPDOISA-N
MW250.29 g/mol
LogP0.76
Rot. Bonds

About (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione

(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione (PubChem CID 11288148) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione.

Molecular Properties

Compound Name(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione
PubChem CID11288148
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione
SMILESC[C@@H]1[C@H]2CCC(=O)[C@H]3C(=O)[C@]1(C)C(=O)[C@@](C)(O)[C@H]32
InChIInChI=1S/C14H18O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-7,9-10,18H,4-5H2,1-3H3/t6-,7-,9-,10+,13-,14+/m1/s1
InChIKeyDNVZKCLFZKHNIP-CJHXPDOISA-N
XLogP0.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione?
The IUPAC name of (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione (CID 11288148) is (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione.
What is the SMILES notation for (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione?
The canonical SMILES for (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione is C[C@@H]1[C@H]2CCC(=O)[C@H]3C(=O)[C@]1(C)C(=O)[C@@](C)(O)[C@H]32.
What is the InChIKey of (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione?
The InChIKey is DNVZKCLFZKHNIP-CJHXPDOISA-N. The full InChI is InChI=1S/C14H18O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-7,9-10,18H,4-5H2,1-3H3/t6-,7-,9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione?
(1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione has a molecular weight of 250.29 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,9S,11R)-9-hydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,4,10-trione is sourced from PubChem (CID 11288148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).