(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C27H44O4 — CID 160640813

IUPAC(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@@H]1CC2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1CCOC1C1CCCCCC1
InChIInChI=1S/C27H44O4/c1-18-17-21-23-25(2,24(28)31-21)13-8-14-26(23,3)27(18,29)15-11-20-12-16-30-22(20)19-9-6-4-5-7-10-19/h18-23,29H,4-17H2,1-3H3/t18-,20?,21?,22?,23?,25+,26-,27-/m1/s1
InChIKeyRJDLIWWFNHIEBZ-SLHOZTBVSA-N
MW432.65 g/mol
LogP5.65
Rot. Bonds4

About (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 160640813) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID160640813
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@@H]1CC2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1CCOC1C1CCCCCC1
InChIInChI=1S/C27H44O4/c1-18-17-21-23-25(2,24(28)31-21)13-8-14-26(23,3)27(18,29)15-11-20-12-16-30-22(20)19-9-6-4-5-7-10-19/h18-23,29H,4-17H2,1-3H3/t18-,20?,21?,22?,23?,25+,26-,27-/m1/s1
InChIKeyRJDLIWWFNHIEBZ-SLHOZTBVSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 160640813) is (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C[C@@H]1CC2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1CCOC1C1CCCCCC1.
What is the InChIKey of (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is RJDLIWWFNHIEBZ-SLHOZTBVSA-N. The full InChI is InChI=1S/C27H44O4/c1-18-17-21-23-25(2,24(28)31-21)13-8-14-26(23,3)27(18,29)15-11-20-12-16-30-22(20)19-9-6-4-5-7-10-19/h18-23,29H,4-17H2,1-3H3/t18-,20?,21?,22?,23?,25+,26-,27-/m1/s1.
What are the key properties of (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 432.65 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,9R,10R)-9-[2-(2-cycloheptyloxolan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 160640813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).