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

C27H42O4S — CID 44517675

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)CCCS(=O)(=O)C(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O4S/c1-18(2)32(30,31)15-7-8-19(3)24-12-13-25-21(9-6-14-27(24,25)5)10-11-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23,25-26,28-29H,4,6-9,13-17H2,1-3,5H3/b21-10+,22-11-/t19-,23-,25+,26+,27-/m1/s1
InChIKeyNTTBIQLUSQTTIQ-LKSSLPMYSA-N
MW462.70 g/mol
LogP5.29
Rot. Bonds7

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 44517675) has the molecular formula C27H42O4S and a molecular weight of 462.70 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID44517675
Molecular FormulaC27H42O4S
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)CCCS(=O)(=O)C(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O4S/c1-18(2)32(30,31)15-7-8-19(3)24-12-13-25-21(9-6-14-27(24,25)5)10-11-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23,25-26,28-29H,4,6-9,13-17H2,1-3,5H3/b21-10+,22-11-/t19-,23-,25+,26+,27-/m1/s1
InChIKeyNTTBIQLUSQTTIQ-LKSSLPMYSA-N
XLogP5.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.29
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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 44517675) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-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)CCCS(=O)(=O)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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is NTTBIQLUSQTTIQ-LKSSLPMYSA-N. The full InChI is InChI=1S/C27H42O4S/c1-18(2)32(30,31)15-7-8-19(3)24-12-13-25-21(9-6-14-27(24,25)5)10-11-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23,25-26,28-29H,4,6-9,13-17H2,1-3,5H3/b21-10+,22-11-/t19-,23-,25+,26+,27-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 462.70 g/mol, XLogP of 5.29, 7 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)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 44517675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).