trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol

C34H60O3Si — CID 58623333

IUPACtrans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C34H60O3Si/c1-24(14-12-20-32(6,7)36)28-18-19-29-26(15-13-21-34(28,29)9)16-17-27-22-33(8,23-30(35)25(27)2)37-38(10,11)31(3,4)5/h16-17,24,28-30,35-36H,2,12-15,18-23H2,1,3-11H3/b26-16+,27-17-/t24-,28?,29?,30+,33+,34+/m0/s1
InChIKeyJWJPIEGLNWFYCY-XMLJLOIHSA-N
MW544.94 g/mol
LogP9.12
Rot. Bonds8

About trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol

trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 58623333) has the molecular formula C34H60O3Si and a molecular weight of 544.94 g/mol. Its IUPAC name is trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol
PubChem CID58623333
Molecular FormulaC34H60O3Si
Molecular Weight544.94 g/mol
Exact Mass544.43
IUPAC Nametrans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C34H60O3Si/c1-24(14-12-20-32(6,7)36)28-18-19-29-26(15-13-21-34(28,29)9)16-17-27-22-33(8,23-30(35)25(27)2)37-38(10,11)31(3,4)5/h16-17,24,28-30,35-36H,2,12-15,18-23H2,1,3-11H3/b26-16+,27-17-/t24-,28?,29?,30+,33+,34+/m0/s1
InChIKeyJWJPIEGLNWFYCY-XMLJLOIHSA-N
XLogP9.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol (CID 58623333) is trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)C[C@H]1O.
What is the InChIKey of trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol?
The InChIKey is JWJPIEGLNWFYCY-XMLJLOIHSA-N. The full InChI is InChI=1S/C34H60O3Si/c1-24(14-12-20-32(6,7)36)28-18-19-29-26(15-13-21-34(28,29)9)16-17-27-22-33(8,23-30(35)25(27)2)37-38(10,11)31(3,4)5/h16-17,24,28-30,35-36H,2,12-15,18-23H2,1,3-11H3/b26-16+,27-17-/t24-,28?,29?,30+,33+,34+/m0/s1.
What are the key properties of trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol?
trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 544.94 g/mol, XLogP of 9.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3Z,5R)-3-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 58623333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).