(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one

C28H34O5S — CID 59990976

IUPAC(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
SMILESCC(C)[C@@H]1C[C@@H](C)C[C@@H](O[C@@H]2OC(=O)[C@H]3Cc4ccccc4C[C@@]23S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H34O5S/c1-18(2)22-13-19(3)14-23(15-22)32-27-28(34(30,31)24-11-5-4-6-12-24)17-21-10-8-7-9-20(21)16-25(28)26(29)33-27/h4-12,18-19,22-23,25,27H,13-17H2,1-3H3/t19-,22-,23-,25-,27-,28+/m1/s1
InChIKeyKVPZZFJXQPGYDX-WFKMGBCISA-N
MW482.64 g/mol
LogP4.97
Rot. Bonds5

About (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one

(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (PubChem CID 59990976) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
PubChem CID59990976
Molecular FormulaC28H34O5S
Molecular Weight482.64 g/mol
Exact Mass482.21
IUPAC Name(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
SMILESCC(C)[C@@H]1C[C@@H](C)C[C@@H](O[C@@H]2OC(=O)[C@H]3Cc4ccccc4C[C@@]23S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H34O5S/c1-18(2)22-13-19(3)14-23(15-22)32-27-28(34(30,31)24-11-5-4-6-12-24)17-21-10-8-7-9-20(21)16-25(28)26(29)33-27/h4-12,18-19,22-23,25,27H,13-17H2,1-3H3/t19-,22-,23-,25-,27-,28+/m1/s1
InChIKeyKVPZZFJXQPGYDX-WFKMGBCISA-N
XLogP4.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

(3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one
CID 71662197
diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 10693941
3a-(Benzenesulfonyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 23524570
diethyl (1R,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 10788759
(6R,7R)-8,8-bis(benzenesulfonyl)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(14),2,10,12-tetraen-4-one
CID 71661661

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (CID 59990976) is (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one is CC(C)[C@@H]1C[C@@H](C)C[C@@H](O[C@@H]2OC(=O)[C@H]3Cc4ccccc4C[C@@]23S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?
The InChIKey is KVPZZFJXQPGYDX-WFKMGBCISA-N. The full InChI is InChI=1S/C28H34O5S/c1-18(2)22-13-19(3)14-23(15-22)32-27-28(34(30,31)24-11-5-4-6-12-24)17-21-10-8-7-9-20(21)16-25(28)26(29)33-27/h4-12,18-19,22-23,25,27H,13-17H2,1-3H3/t19-,22-,23-,25-,27-,28+/m1/s1.
What are the key properties of (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?
(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one has a molecular weight of 482.64 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one is sourced from PubChem (CID 59990976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).