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

C40H70O3Si2 — CID 57223589

IUPAC(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4CC4)CC[C@@H]23)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H70O3Si2/c1-28(17-24-35(41)31-19-20-31)33-22-23-34-30(16-15-25-40(33,34)10)18-21-32-26-39(9,43-45(13,14)38(6,7)8)27-36(29(32)2)42-44(11,12)37(3,4)5/h17-18,21,24,28,31,33-36,41H,2,15-16,19-20,22-23,25-27H2,1,3-14H3/t28-,33-,34+,35-,36+,39-,40-/m1/s1
InChIKeyJUFVLZMZAQRYNJ-SMHSPEABSA-N
MW655.17 g/mol
LogP11.54
Rot. Bonds9

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

(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol (PubChem CID 57223589) has the molecular formula C40H70O3Si2 and a molecular weight of 655.17 g/mol. Its IUPAC name is (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
PubChem CID57223589
Molecular FormulaC40H70O3Si2
Molecular Weight655.17 g/mol
Exact Mass654.49
IUPAC Name(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4CC4)CC[C@@H]23)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H70O3Si2/c1-28(17-24-35(41)31-19-20-31)33-22-23-34-30(16-15-25-40(33,34)10)18-21-32-26-39(9,43-45(13,14)38(6,7)8)27-36(29(32)2)42-44(11,12)37(3,4)5/h17-18,21,24,28,31,33-36,41H,2,15-16,19-20,22-23,25-27H2,1,3-14H3/t28-,33-,34+,35-,36+,39-,40-/m1/s1
InChIKeyJUFVLZMZAQRYNJ-SMHSPEABSA-N
XLogP11.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.17
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol (CID 57223589) is (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4CC4)CC[C@@H]23)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol?
The InChIKey is JUFVLZMZAQRYNJ-SMHSPEABSA-N. The full InChI is InChI=1S/C40H70O3Si2/c1-28(17-24-35(41)31-19-20-31)33-22-23-34-30(16-15-25-40(33,34)10)18-21-32-26-39(9,43-45(13,14)38(6,7)8)27-36(29(32)2)42-44(11,12)37(3,4)5/h17-18,21,24,28,31,33-36,41H,2,15-16,19-20,22-23,25-27H2,1,3-14H3/t28-,33-,34+,35-,36+,39-,40-/m1/s1.
What are the key properties of (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol?
(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol has a molecular weight of 655.17 g/mol, XLogP of 11.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol is sourced from PubChem (CID 57223589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).