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

C33H48O5S — CID 56995234

IUPACtrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(CCC(C)(C)O)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H48O5S/c1-22-25(20-26(34)21-30(22)35)14-13-24-10-9-18-33(5)28(15-16-29(24)33)23(2)31(17-19-32(3,4)36)39(37,38)27-11-7-6-8-12-27/h6-8,11-14,23,26,28-31,34-36H,1,9-10,15-21H2,2-5H3/t23-,26+,28+,29-,30-,31?,33+/m0/s1
InChIKeyKOWJEVYTKVNTQV-VHRPQYIXSA-N
MW556.81 g/mol
LogP6.16
Rot. Bonds8

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

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 56995234) has the molecular formula C33H48O5S and a molecular weight of 556.81 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID56995234
Molecular FormulaC33H48O5S
Molecular Weight556.81 g/mol
Exact Mass556.32
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(CCC(C)(C)O)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H48O5S/c1-22-25(20-26(34)21-30(22)35)14-13-24-10-9-18-33(5)28(15-16-29(24)33)23(2)31(17-19-32(3,4)36)39(37,38)27-11-7-6-8-12-27/h6-8,11-14,23,26,28-31,34-36H,1,9-10,15-21H2,2-5H3/t23-,26+,28+,29-,30-,31?,33+/m0/s1
InChIKeyKOWJEVYTKVNTQV-VHRPQYIXSA-N
XLogP6.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 56995234) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(CCC(C)(C)O)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is KOWJEVYTKVNTQV-VHRPQYIXSA-N. The full InChI is InChI=1S/C33H48O5S/c1-22-25(20-26(34)21-30(22)35)14-13-24-10-9-18-33(5)28(15-16-29(24)33)23(2)31(17-19-32(3,4)36)39(37,38)27-11-7-6-8-12-27/h6-8,11-14,23,26,28-31,34-36H,1,9-10,15-21H2,2-5H3/t23-,26+,28+,29-,30-,31?,33+/m0/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 556.81 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 56995234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).