(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one

C18H22O3 — CID 166633524

IUPAC(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one
SMILESCc1cc2c(cc1O)[C@@]13CCC(=O)C(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyZITVGQMMFYZHEC-MPGHIAIKSA-N
MW286.37 g/mol
LogP3.42
Rot. Bonds

About (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one

(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one (PubChem CID 166633524) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one
PubChem CID166633524
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one
SMILESCc1cc2c(cc1O)[C@@]13CCC(=O)C(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyZITVGQMMFYZHEC-MPGHIAIKSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one?
The IUPAC name of (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one (CID 166633524) is (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one.
What is the SMILES notation for (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one?
The canonical SMILES for (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one is Cc1cc2c(cc1O)[C@@]13CCC(=O)C(C)(C)[C@@H]1C[C@@H]2OC3.
What is the InChIKey of (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one?
The InChIKey is ZITVGQMMFYZHEC-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one?
(1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one has a molecular weight of 286.37 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10R)-4-hydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 166633524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).