[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate

C29H44O6S2 — CID 134942544

IUPAC[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2)OC)OC(=O)c1ccccc1
InChIInChI=1S/C29H44O6S2/c1-5-10-23(35-28(31)22-11-7-6-8-12-22)17-24(32-3)15-21(2)16-25-19-29(36-13-9-14-37-29)20-26(34-25)18-27(30)33-4/h6-8,11-12,21,23-26H,5,9-10,13-20H2,1-4H3/t21-,23-,24-,25+,26-/m0/s1
InChIKeyHPILTSKWVPRXPO-BJVABOMWSA-N
MW552.80 g/mol
LogP6.51
Rot. Bonds13

About [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate

[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate (PubChem CID 134942544) has the molecular formula C29H44O6S2 and a molecular weight of 552.80 g/mol. Its IUPAC name is [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate
PubChem CID134942544
Molecular FormulaC29H44O6S2
Molecular Weight552.80 g/mol
Exact Mass552.26
IUPAC Name[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2)OC)OC(=O)c1ccccc1
InChIInChI=1S/C29H44O6S2/c1-5-10-23(35-28(31)22-11-7-6-8-12-22)17-24(32-3)15-21(2)16-25-19-29(36-13-9-14-37-29)20-26(34-25)18-27(30)33-4/h6-8,11-12,21,23-26H,5,9-10,13-20H2,1-4H3/t21-,23-,24-,25+,26-/m0/s1
InChIKeyHPILTSKWVPRXPO-BJVABOMWSA-N
XLogP6.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate?
The IUPAC name of [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate (CID 134942544) is [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate.
What is the SMILES notation for [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate?
The canonical SMILES for [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate is CCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2)OC)OC(=O)c1ccccc1.
What is the InChIKey of [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate?
The InChIKey is HPILTSKWVPRXPO-BJVABOMWSA-N. The full InChI is InChI=1S/C29H44O6S2/c1-5-10-23(35-28(31)22-11-7-6-8-12-22)17-24(32-3)15-21(2)16-25-19-29(36-13-9-14-37-29)20-26(34-25)18-27(30)33-4/h6-8,11-12,21,23-26H,5,9-10,13-20H2,1-4H3/t21-,23-,24-,25+,26-/m0/s1.
What are the key properties of [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate?
[(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate has a molecular weight of 552.80 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,8S)-6-methoxy-9-[(8R,10S)-10-(2-methoxy-2-oxoethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]-8-methylnonan-4-yl] benzoate is sourced from PubChem (CID 134942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).