[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate

C37H52O9S — CID 54097771

IUPAC[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](OC(=O)OC)C[C@@H]1OC(=O)OC
InChIInChI=1S/C37H52O9S/c1-23(2)20-32(38)34(47(41,42)29-13-9-8-10-14-29)25(4)30-17-18-31-26(12-11-19-37(30,31)5)15-16-27-21-28(45-35(39)43-6)22-33(24(27)3)46-36(40)44-7/h8-10,13-16,23,25,28,30-34,38H,3,11-12,17-22H2,1-2,4-7H3/t25-,28+,30+,31-,32?,33-,34?,37+/m0/s1
InChIKeyMYIXXYAUXJIJAY-KSTATRHLSA-N
MW672.88 g/mol
LogP7.59
Rot. Bonds10

About [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate

[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate (PubChem CID 54097771) has the molecular formula C37H52O9S and a molecular weight of 672.88 g/mol. Its IUPAC name is [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate
PubChem CID54097771
Molecular FormulaC37H52O9S
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](OC(=O)OC)C[C@@H]1OC(=O)OC
InChIInChI=1S/C37H52O9S/c1-23(2)20-32(38)34(47(41,42)29-13-9-8-10-14-29)25(4)30-17-18-31-26(12-11-19-37(30,31)5)15-16-27-21-28(45-35(39)43-6)22-33(24(27)3)46-36(40)44-7/h8-10,13-16,23,25,28,30-34,38H,3,11-12,17-22H2,1-2,4-7H3/t25-,28+,30+,31-,32?,33-,34?,37+/m0/s1
InChIKeyMYIXXYAUXJIJAY-KSTATRHLSA-N
XLogP7.59
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate?
The IUPAC name of [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate (CID 54097771) is [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate.
What is the SMILES notation for [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate?
The canonical SMILES for [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](OC(=O)OC)C[C@@H]1OC(=O)OC.
What is the InChIKey of [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate?
The InChIKey is MYIXXYAUXJIJAY-KSTATRHLSA-N. The full InChI is InChI=1S/C37H52O9S/c1-23(2)20-32(38)34(47(41,42)29-13-9-8-10-14-29)25(4)30-17-18-31-26(12-11-19-37(30,31)5)15-16-27-21-28(45-35(39)43-6)22-33(24(27)3)46-36(40)44-7/h8-10,13-16,23,25,28,30-34,38H,3,11-12,17-22H2,1-2,4-7H3/t25-,28+,30+,31-,32?,33-,34?,37+/m0/s1.
What are the key properties of [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate?
[(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate has a molecular weight of 672.88 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycarbonyloxy-2-methylidenecyclohexyl] methyl carbonate is sourced from PubChem (CID 54097771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).