methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

C32H54O3Si — CID 171035477

IUPACmethyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCC[C@@]2(C)C1CCC2C(C)CCCC(=O)OC
InChIInChI=1S/C32H54O3Si/c1-23-15-18-27(35-36(8,9)31(3,4)5)22-26(23)17-16-25-13-11-21-32(6)28(19-20-29(25)32)24(2)12-10-14-30(33)34-7/h16-17,24,27-29H,1,10-15,18-22H2,2-9H3/t24?,27?,28?,29?,32-/m1/s1
InChIKeyLACUDBFJBSQZIP-ADPAUDCCSA-N
MW514.87 g/mol
LogP9.17
Rot. Bonds8

About methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (PubChem CID 171035477) has the molecular formula C32H54O3Si and a molecular weight of 514.87 g/mol. Its IUPAC name is methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
PubChem CID171035477
Molecular FormulaC32H54O3Si
Molecular Weight514.87 g/mol
Exact Mass514.38
IUPAC Namemethyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCC[C@@]2(C)C1CCC2C(C)CCCC(=O)OC
InChIInChI=1S/C32H54O3Si/c1-23-15-18-27(35-36(8,9)31(3,4)5)22-26(23)17-16-25-13-11-21-32(6)28(19-20-29(25)32)24(2)12-10-14-30(33)34-7/h16-17,24,27-29H,1,10-15,18-22H2,2-9H3/t24?,27?,28?,29?,32-/m1/s1
InChIKeyLACUDBFJBSQZIP-ADPAUDCCSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.87
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate with MolForge

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Related Compounds

6-[(4E)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 131698668
methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 167996191
[(1S,3E)-3-[(2Z)-2-[(1S,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 166639122
[3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91376278
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one
CID 10794054
[3-[3-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 142680846
[(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 57276709
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
CID 90843475
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] prop-2-enoate
CID 59361094
trans-(1S,3Z,5R)-3-[2-[(1R,3aS,7aR)-1-[(2R)-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-2-methylidenecyclohexan-1-ol
CID 162342632
(6R)-6-[(1R,3aS,4Z,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]-2-methylheptan-2-ol
CID 172897919
trans-(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-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-2-methylidenecyclohexan-1-ol
CID 101045762

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The IUPAC name of methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (CID 171035477) is methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.
What is the SMILES notation for methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The canonical SMILES for methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCC[C@@]2(C)C1CCC2C(C)CCCC(=O)OC.
What is the InChIKey of methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The InChIKey is LACUDBFJBSQZIP-ADPAUDCCSA-N. The full InChI is InChI=1S/C32H54O3Si/c1-23-15-18-27(35-36(8,9)31(3,4)5)22-26(23)17-16-25-13-11-21-32(6)28(19-20-29(25)32)24(2)12-10-14-30(33)34-7/h16-17,24,27-29H,1,10-15,18-22H2,2-9H3/t24?,27?,28?,29?,32-/m1/s1.
What are the key properties of methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate has a molecular weight of 514.87 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is sourced from PubChem (CID 171035477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).