(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol

C50H82O7SSi2 — CID 87934203

About (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol

(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (PubChem CID 87934203) has the molecular formula C50H82O7SSi2 and a molecular weight of 883.40 g/mol. Its IUPAC name is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
• PubChem CID: 87934203
• Molecular Formula: C50H82O7SSi2
• Molecular Weight: 883.40 g/mol
• Exact Mass: 882.53
• IUPAC Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
• SMILES: C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)C(C(CCC4(CC4)C5(OCCO5)C)S(=O)(=O)C6=CC=CC=C6)O
• InChI: InChI=1S/C50H82O7SSi2/c1-35-38(33-39(56-59(11,12)46(3,4)5)34-43(35)57-60(13,14)47(6,7)8)23-22-37-19-18-27-48(9)41(24-25-42(37)48)36(2)45(51)44(58(52,53)40-20-16-15-17-21-40)26-28-50(29-30-50)49(10)54-31-32-55-49/h15-17,20-23,36,39,41-45,51H,1,18-19,24-34H2,2-14H3/b37-22+,38-23-/t36-,39+,41+,42-,43-,44?,45?,48+/m0/s1
• InChIKey: FLMGHFLHENWLKS-XMOVGZOMSA-N
• XLogP: —
• TPSA: 99.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: 1700

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	883.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (CID 87934203) is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol.

What is the SMILES notation for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The canonical SMILES for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol is C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)C(C(CCC4(CC4)C5(OCCO5)C)S(=O)(=O)C6=CC=CC=C6)O.

What is the InChIKey of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The InChIKey is FLMGHFLHENWLKS-XMOVGZOMSA-N. The full InChI is InChI=1S/C50H82O7SSi2/c1-35-38(33-39(56-59(11,12)46(3,4)5)34-43(35)57-60(13,14)47(6,7)8)23-22-37-19-18-27-48(9)41(24-25-42(37)48)36(2)45(51)44(58(52,53)40-20-16-15-17-21-40)26-28-50(29-30-50)49(10)54-31-32-55-49/h15-17,20-23,36,39,41-45,51H,1,18-19,24-34H2,2-14H3/b37-22+,38-23-/t36-,39+,41+,42-,43-,44?,45?,48+/m0/s1.

What are the key properties of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol has a molecular weight of 883.40 g/mol, XLogP of not available, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol is sourced from PubChem (CID 87934203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).