(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C27H38O4S — CID 11005010

IUPAC(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]2(C)CSc2ccccc2)OC(=O)[C@]31CCOC1CCCCO1
InChIInChI=1S/C27H38O4S/c1-19-11-12-21-24-22(13-14-26(21,2)18-32-20-8-4-3-5-9-20)31-25(28)27(19,24)15-17-30-23-10-6-7-16-29-23/h3-5,8-9,19,21-24H,6-7,10-18H2,1-2H3/t19-,21+,22+,23?,24-,26-,27-/m0/s1
InChIKeyOYRUUQASJHILHK-HWVBQARUSA-N
MW458.66 g/mol
LogP6.09
Rot. Bonds7

About (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 11005010) has the molecular formula C27H38O4S and a molecular weight of 458.66 g/mol. Its IUPAC name is (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID11005010
Molecular FormulaC27H38O4S
Molecular Weight458.66 g/mol
Exact Mass458.25
IUPAC Name(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]2(C)CSc2ccccc2)OC(=O)[C@]31CCOC1CCCCO1
InChIInChI=1S/C27H38O4S/c1-19-11-12-21-24-22(13-14-26(21,2)18-32-20-8-4-3-5-9-20)31-25(28)27(19,24)15-17-30-23-10-6-7-16-29-23/h3-5,8-9,19,21-24H,6-7,10-18H2,1-2H3/t19-,21+,22+,23?,24-,26-,27-/m0/s1
InChIKeyOYRUUQASJHILHK-HWVBQARUSA-N
XLogP6.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-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,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 11005010) is (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C[C@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]2(C)CSc2ccccc2)OC(=O)[C@]31CCOC1CCCCO1.
What is the InChIKey of (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is OYRUUQASJHILHK-HWVBQARUSA-N. The full InChI is InChI=1S/C27H38O4S/c1-19-11-12-21-24-22(13-14-26(21,2)18-32-20-8-4-3-5-9-20)31-25(28)27(19,24)15-17-30-23-10-6-7-16-29-23/h3-5,8-9,19,21-24H,6-7,10-18H2,1-2H3/t19-,21+,22+,23?,24-,26-,27-/m0/s1.
What are the key properties of (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 458.66 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 11005010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).