6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol

C42H74O6Si — CID 70410664

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCO)CO[Si](C)(C)C(C)(C)C)CC21)OC1CCCCO1
InChIInChI=1S/C42H74O6Si/c1-9-17-36(47-39-21-11-14-24-44-39)27-32(20-16-18-31(2)3)41-37-28-34(26-35(37)29-38(41)48-40-22-12-15-25-45-40)33(19-10-13-23-43)30-46-49(7,8)42(4,5)6/h9,17-18,26,32-33,35-41,43H,10-16,19-25,27-30H2,1-8H3
InChIKeyUTFVQAGLJOVMPX-UHFFFAOYSA-N
MW703.13 g/mol
LogP10.52
Rot. Bonds19

About 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol

6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol (PubChem CID 70410664) has the molecular formula C42H74O6Si and a molecular weight of 703.13 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol
PubChem CID70410664
Molecular FormulaC42H74O6Si
Molecular Weight703.13 g/mol
Exact Mass702.53
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCO)CO[Si](C)(C)C(C)(C)C)CC21)OC1CCCCO1
InChIInChI=1S/C42H74O6Si/c1-9-17-36(47-39-21-11-14-24-44-39)27-32(20-16-18-31(2)3)41-37-28-34(26-35(37)29-38(41)48-40-22-12-15-25-45-40)33(19-10-13-23-43)30-46-49(7,8)42(4,5)6/h9,17-18,26,32-33,35-41,43H,10-16,19-25,27-30H2,1-8H3
InChIKeyUTFVQAGLJOVMPX-UHFFFAOYSA-N
XLogP10.52
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.13
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol with MolForge

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 70410567
[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate
CID 173401854
methyl 2-[1-[4-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-methylsulfonyloxypropan-2-yl]oxyacetate
CID 173407741
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
CID 57065071
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
tert-butyl-dimethyl-[5-(oxan-2-yloxy)hexoxy]silane
CID 101016623
tert-butyl-dimethyl-[2-[4-methyl-3-(oxan-2-yloxy)cyclohexyl]propoxy]silane
CID 11036058

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol (CID 70410664) is 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol is CC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCO)CO[Si](C)(C)C(C)(C)C)CC21)OC1CCCCO1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol?
The InChIKey is UTFVQAGLJOVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O6Si/c1-9-17-36(47-39-21-11-14-24-44-39)27-32(20-16-18-31(2)3)41-37-28-34(26-35(37)29-38(41)48-40-22-12-15-25-45-40)33(19-10-13-23-43)30-46-49(7,8)42(4,5)6/h9,17-18,26,32-33,35-41,43H,10-16,19-25,27-30H2,1-8H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol?
6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol has a molecular weight of 703.13 g/mol, XLogP of 10.52, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol is sourced from PubChem (CID 70410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).