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

C27H40O4S — CID 162674867

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H40O4S/c1-18(13-15-32(30,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(28)17-25(29)19(21)2/h9-11,13,15,18,22,24-25,28-29H,2,7-8,12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,24+,25+,27-/m1/s1
InChIKeyVNDXMPVNMHPPQQ-MCFPNGIOSA-N
MW460.68 g/mol
LogP5.41
Rot. Bonds4

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 162674867) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID162674867
Molecular FormulaC27H40O4S
Molecular Weight460.68 g/mol
Exact Mass460.26
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H40O4S/c1-18(13-15-32(30,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(28)17-25(29)19(21)2/h9-11,13,15,18,22,24-25,28-29H,2,7-8,12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,24+,25+,27-/m1/s1
InChIKeyVNDXMPVNMHPPQQ-MCFPNGIOSA-N
XLogP5.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 162674867) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is VNDXMPVNMHPPQQ-MCFPNGIOSA-N. The full InChI is InChI=1S/C27H40O4S/c1-18(13-15-32(30,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(28)17-25(29)19(21)2/h9-11,13,15,18,22,24-25,28-29H,2,7-8,12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,24+,25+,27-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 460.68 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 162674867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).