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

C33H48O6S — CID 57242028

IUPACtrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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(C(O)CC(C)(C)O)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H48O6S/c1-21-24(18-25(34)19-29(21)35)14-13-23-10-9-17-33(5)27(15-16-28(23)33)22(2)31(30(36)20-32(3,4)37)40(38,39)26-11-7-6-8-12-26/h6-8,11-14,22,25,27-31,34-37H,1,9-10,15-20H2,2-5H3/t22-,25+,27+,28-,29-,30?,31?,33+/m0/s1
InChIKeyFKKZEQAIFOIWGZ-UQSVPHLZSA-N
MW572.81 g/mol
LogP5.13
Rot. Bonds8

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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)-4,6-dihydroxy-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 57242028) has the molecular formula C33H48O6S and a molecular weight of 572.81 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID57242028
Molecular FormulaC33H48O6S
Molecular Weight572.81 g/mol
Exact Mass572.32
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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(C(O)CC(C)(C)O)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H48O6S/c1-21-24(18-25(34)19-29(21)35)14-13-23-10-9-17-33(5)27(15-16-28(23)33)22(2)31(30(36)20-32(3,4)37)40(38,39)26-11-7-6-8-12-26/h6-8,11-14,22,25,27-31,34-37H,1,9-10,15-20H2,2-5H3/t22-,25+,27+,28-,29-,30?,31?,33+/m0/s1
InChIKeyFKKZEQAIFOIWGZ-UQSVPHLZSA-N
XLogP5.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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)-4,6-dihydroxy-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)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57242028) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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)-4,6-dihydroxy-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)-4,6-dihydroxy-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(C(O)CC(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)-4,6-dihydroxy-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 FKKZEQAIFOIWGZ-UQSVPHLZSA-N. The full InChI is InChI=1S/C33H48O6S/c1-21-24(18-25(34)19-29(21)35)14-13-23-10-9-17-33(5)27(15-16-28(23)33)22(2)31(30(36)20-32(3,4)37)40(38,39)26-11-7-6-8-12-26/h6-8,11-14,22,25,27-31,34-37H,1,9-10,15-20H2,2-5H3/t22-,25+,27+,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)-4,6-dihydroxy-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)-4,6-dihydroxy-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 572.81 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-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 57242028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).