[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate

C29H52O6Si — CID 77368066

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C29H52O6Si/c1-9-18(2)28(32)34-25-17-23(35-36(7,8)29(4,5)6)14-20-11-10-19(3)24(27(20)25)13-12-22-15-21(30)16-26(31)33-22/h18-25,27,30H,9-17H2,1-8H3
InChIKeyWBKYSUVXQITTEE-UHFFFAOYSA-N
MW524.82 g/mol
LogP6.25
Rot. Bonds8

About [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate

[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 77368066) has the molecular formula C29H52O6Si and a molecular weight of 524.82 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID77368066
Molecular FormulaC29H52O6Si
Molecular Weight524.82 g/mol
Exact Mass524.35
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C29H52O6Si/c1-9-18(2)28(32)34-25-17-23(35-36(7,8)29(4,5)6)14-20-11-10-19(3)24(27(20)25)13-12-22-15-21(30)16-26(31)33-22/h18-25,27,30H,9-17H2,1-8H3
InChIKeyWBKYSUVXQITTEE-UHFFFAOYSA-N
XLogP6.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate (CID 77368066) is [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(O[Si](C)(C)C(C)(C)C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is WBKYSUVXQITTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O6Si/c1-9-18(2)28(32)34-25-17-23(35-36(7,8)29(4,5)6)14-20-11-10-19(3)24(27(20)25)13-12-22-15-21(30)16-26(31)33-22/h18-25,27,30H,9-17H2,1-8H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate?
[3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 524.82 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 77368066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).