(3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid

C39H73NO5S — CID 142927690

About (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid

(3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid (PubChem CID 142927690) has the molecular formula C39H73NO5S and a molecular weight of 668.08 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid
• PubChem CID: 142927690
• Molecular Formula: C39H73NO5S
• Molecular Weight: 668.08 g/mol
• Exact Mass: 667.52
• IUPAC Name: (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid
• SMILES: C=C(C(=O)O)C(C)CCC.C=C1/C(=C\C=C2/CCCC3(C)C(C)CC[C@@H]23)CCC(C)C1O.CC.CCC(C)C.CCCO.O=NS
• InChI: InChI=1S/C21H32O.C8H14O2.C5H12.C3H8O.C2H6.HNOS/c1-14-7-9-17(16(3)20(14)22)10-11-18-6-5-13-21(4)15(2)8-12-19(18)21;1-4-5-6(2)7(3)8(9)10;1-4-5(2)3;1-2-3-4;1-2;2-1-3/h10-11,14-15,19-20,22H,3,5-9,12-13H2,1-2,4H3;6H,3-5H2,1-2H3,(H,9,10);5H,4H2,1-3H3;4H,2-3H2,1H3;1-2H3;(H,2,3)/b17-10-,18-11+;;;;;/t14?,15?,19-,20?,21?;;;;;/m0...../s1
• InChIKey: IIUCOUPBELKOGB-SFFGECLXSA-N
• XLogP: 11.55
• TPSA: 107.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.08
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid?

The IUPAC name of (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid (CID 142927690) is (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid.

What is the SMILES notation for (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid?

The canonical SMILES for (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid is C=C(C(=O)O)C(C)CCC.C=C1/C(=C\C=C2/CCCC3(C)C(C)CC[C@@H]23)CCC(C)C1O.CC.CCC(C)C.CCCO.O=NS.

What is the InChIKey of (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid?

The InChIKey is IIUCOUPBELKOGB-SFFGECLXSA-N. The full InChI is InChI=1S/C21H32O.C8H14O2.C5H12.C3H8O.C2H6.HNOS/c1-14-7-9-17(16(3)20(14)22)10-11-18-6-5-13-21(4)15(2)8-12-19(18)21;1-4-5-6(2)7(3)8(9)10;1-4-5(2)3;1-2-3-4;1-2;2-1-3/h10-11,14-15,19-20,22H,3,5-9,12-13H2,1-2,4H3;6H,3-5H2,1-2H3,(H,9,10);5H,4H2,1-3H3;4H,2-3H2,1H3;1-2H3;(H,2,3)/b17-10-,18-11+;;;;;/t14?,15?,19-,20?,21?;;;;;/m0...../s1.

What are the key properties of (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid?

(3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid has a molecular weight of 668.08 g/mol, XLogP of 11.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[(3aS)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol;ethane;2-methylbutane;3-methyl-2-methylidenehexanoic acid;propan-1-ol;thionitrous S-acid is sourced from PubChem (CID 142927690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).