trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H46O5S — CID 10577159

IUPACtrans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIInChI=1S/C28H46O5S/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-7-14-28(6)24(12-13-25(21)28)20(2)33-15-8-16-34(31,32)27(3,4)5/h10-11,20,23-26,29-30H,1,7-9,12-18H2,2-6H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,28-/m1/s1
InChIKeyBMDGWKJFJWJALI-IOEWLKPFSA-N
MW494.74 g/mol
LogP5.14
Rot. Bonds7

About trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10577159) has the molecular formula C28H46O5S and a molecular weight of 494.74 g/mol. Its IUPAC name is trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID10577159
Molecular FormulaC28H46O5S
Molecular Weight494.74 g/mol
Exact Mass494.31
IUPAC Nametrans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIInChI=1S/C28H46O5S/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-7-14-28(6)24(12-13-25(21)28)20(2)33-15-8-16-34(31,32)27(3,4)5/h10-11,20,23-26,29-30H,1,7-9,12-18H2,2-6H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,28-/m1/s1
InChIKeyBMDGWKJFJWJALI-IOEWLKPFSA-N
XLogP5.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10577159) is trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-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-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)C[C@H](O)C[C@H]1O.
What is the InChIKey of trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is BMDGWKJFJWJALI-IOEWLKPFSA-N. The full InChI is InChI=1S/C28H46O5S/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-7-14-28(6)24(12-13-25(21)28)20(2)33-15-8-16-34(31,32)27(3,4)5/h10-11,20,23-26,29-30H,1,7-9,12-18H2,2-6H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,28-/m1/s1.
What are the key properties of trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 494.74 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10577159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).