(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid

C31H52O6Si — CID 70424238

IUPAC(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)[C@H]21
InChIInChI=1S/C31H52O6Si/c1-11-20(3)30(35)36-27-17-19(2)16-23-13-12-21(4)25(28(23)27)15-14-24(32)18-26(22(5)29(33)34)37-38(9,10)31(6,7)8/h12-13,16,19-22,25-28H,11,14-15,17-18H2,1-10H3,(H,33,34)/t19-,20-,21-,22?,25-,26+,27-,28-/m0/s1
InChIKeyBBDUWVIQVKMSJW-XMADCVEBSA-N
MW548.84 g/mol
LogP7.20
Rot. Bonds12

About (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid

(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid (PubChem CID 70424238) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid
PubChem CID70424238
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Name(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)[C@H]21
InChIInChI=1S/C31H52O6Si/c1-11-20(3)30(35)36-27-17-19(2)16-23-13-12-21(4)25(28(23)27)15-14-24(32)18-26(22(5)29(33)34)37-38(9,10)31(6,7)8/h12-13,16,19-22,25-28H,11,14-15,17-18H2,1-10H3,(H,33,34)/t19-,20-,21-,22?,25-,26+,27-,28-/m0/s1
InChIKeyBBDUWVIQVKMSJW-XMADCVEBSA-N
XLogP7.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid?
The IUPAC name of (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid (CID 70424238) is (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid?
The canonical SMILES for (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)[C@H]21.
What is the InChIKey of (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid?
The InChIKey is BBDUWVIQVKMSJW-XMADCVEBSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-11-20(3)30(35)36-27-17-19(2)16-23-13-12-21(4)25(28(23)27)15-14-24(32)18-26(22(5)29(33)34)37-38(9,10)31(6,7)8/h12-13,16,19-22,25-28H,11,14-15,17-18H2,1-10H3,(H,33,34)/t19-,20-,21-,22?,25-,26+,27-,28-/m0/s1.
What are the key properties of (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid?
(3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid has a molecular weight of 548.84 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 70424238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).