(3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene

C69H97O7PS2 — CID 158052033

About (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene

(3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene (PubChem CID 158052033) has the molecular formula C69H97O7PS2 and a molecular weight of 1133.64 g/mol. Its IUPAC name is (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene.

Molecular Properties

• Compound Name: (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene
• PubChem CID: 158052033
• Molecular Formula: C69H97O7PS2
• Molecular Weight: 1133.64 g/mol
• Exact Mass: 1132.64
• IUPAC Name: (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene
• SMILES: C=C1CC[C@H](C)C/C1=C/CP(=O)(c1ccccc1)c1ccccc1.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]12.C[C@H](C/C=C/S(=O)(=O)C(C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C28H42O3S.C22H25OP.C19H30O3S/c1-20-11-14-24(29)19-23(20)13-12-22-10-7-17-28(6)25(15-16-26(22)28)21(2)9-8-18-32(30,31)27(3,4)5;1-18-13-14-19(2)20(17-18)15-16-24(23,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h8,12-13,15,18,21,24,26,29H,1,7,9-11,14,16-17,19H2,2-6H3;3-12,15,18H,2,13-14,16-17H2,1H3;7,10,13-14,16H,6,8-9,11-12H2,1-5H3/b18-8+,22-12+,23-13-;20-15-;13-7+/t21-,24+,26+,28-;18-;14-,16+,19-/m101/s1
• InChIKey: FJPFGWZFEXGESE-QLGFQMATSA-N
• XLogP: 16.58
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.64
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene?

The IUPAC name of (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene (CID 158052033) is (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene.

What is the SMILES notation for (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene?

The canonical SMILES for (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene is C=C1CC[C@H](C)C/C1=C/CP(=O)(c1ccccc1)c1ccccc1.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]12.C[C@H](C/C=C/S(=O)(=O)C(C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C.

What is the InChIKey of (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene?

The InChIKey is FJPFGWZFEXGESE-QLGFQMATSA-N. The full InChI is InChI=1S/C28H42O3S.C22H25OP.C19H30O3S/c1-20-11-14-24(29)19-23(20)13-12-22-10-7-17-28(6)25(15-16-26(22)28)21(2)9-8-18-32(30,31)27(3,4)5;1-18-13-14-19(2)20(17-18)15-16-24(23,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h8,12-13,15,18,21,24,26,29H,1,7,9-11,14,16-17,19H2,2-6H3;3-12,15,18H,2,13-14,16-17H2,1H3;7,10,13-14,16H,6,8-9,11-12H2,1-5H3/b18-8+,22-12+,23-13-;20-15-;13-7+/t21-,24+,26+,28-;18-;14-,16+,19-/m101/s1.

What are the key properties of (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene?

(3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene has a molecular weight of 1133.64 g/mol, XLogP of 16.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 158052033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).