(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one

C28H34O4S — CID 51354549

IUPAC(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one
SMILESC[C@H]1[C@@H]2CC[C@@]3(C)CC(C)(C)[C@@H](OCc4ccccc4)[C@@]23C(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34O4S/c1-19-22-15-16-27(4)18-26(2,3)25(32-17-20-11-7-5-8-12-20)28(22,27)24(29)23(19)33(30,31)21-13-9-6-10-14-21/h5-14,19,22-23,25H,15-18H2,1-4H3/t19-,22-,23+,25+,27-,28-/m0/s1
InChIKeyLSQYCBIHMJCWEH-SVYLHKONSA-N
MW466.64 g/mol
LogP5.47
Rot. Bonds5

About (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one

(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 51354549) has the molecular formula C28H34O4S and a molecular weight of 466.64 g/mol. Its IUPAC name is (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one
PubChem CID51354549
Molecular FormulaC28H34O4S
Molecular Weight466.64 g/mol
Exact Mass466.22
IUPAC Name(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one
SMILESC[C@H]1[C@@H]2CC[C@@]3(C)CC(C)(C)[C@@H](OCc4ccccc4)[C@@]23C(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34O4S/c1-19-22-15-16-27(4)18-26(2,3)25(32-17-20-11-7-5-8-12-20)28(22,27)24(29)23(19)33(30,31)21-13-9-6-10-14-21/h5-14,19,22-23,25H,15-18H2,1-4H3/t19-,22-,23+,25+,27-,28-/m0/s1
InChIKeyLSQYCBIHMJCWEH-SVYLHKONSA-N
XLogP5.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one (CID 51354549) is (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one is C[C@H]1[C@@H]2CC[C@@]3(C)CC(C)(C)[C@@H](OCc4ccccc4)[C@@]23C(=O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is LSQYCBIHMJCWEH-SVYLHKONSA-N. The full InChI is InChI=1S/C28H34O4S/c1-19-22-15-16-27(4)18-26(2,3)25(32-17-20-11-7-5-8-12-20)28(22,27)24(29)23(19)33(30,31)21-13-9-6-10-14-21/h5-14,19,22-23,25H,15-18H2,1-4H3/t19-,22-,23+,25+,27-,28-/m0/s1.
What are the key properties of (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one?
(1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 466.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S,8S,11R)-3-(benzenesulfonyl)-4,8,10,10-tetramethyl-11-phenylmethoxytricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 51354549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).