[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate

C35H48O6S2 — CID 25228779

IUPAC[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
SMILESCC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CC1SCCCS1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C35H48O6S2/c1-5-28(38-23-26-12-14-29(37-4)15-13-26)20-30-24(2)16-17-35(40-30)22-32(39-34(36)27-10-7-6-8-11-27)25(3)31(41-35)21-33-42-18-9-19-43-33/h6-8,10-15,24-25,28,30-33H,5,9,16-23H2,1-4H3/t24-,25+,28+,30-,31-,32-,35+/m0/s1
InChIKeyDGOLIIRJGAPZPP-PPIKEFETSA-N
MW628.90 g/mol
LogP8.13
Rot. Bonds11

About [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate

[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate (PubChem CID 25228779) has the molecular formula C35H48O6S2 and a molecular weight of 628.90 g/mol. Its IUPAC name is [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
PubChem CID25228779
Molecular FormulaC35H48O6S2
Molecular Weight628.90 g/mol
Exact Mass628.29
IUPAC Name[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
SMILESCC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CC1SCCCS1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C35H48O6S2/c1-5-28(38-23-26-12-14-29(37-4)15-13-26)20-30-24(2)16-17-35(40-30)22-32(39-34(36)27-10-7-6-8-11-27)25(3)31(41-35)21-33-42-18-9-19-43-33/h6-8,10-15,24-25,28,30-33H,5,9,16-23H2,1-4H3/t24-,25+,28+,30-,31-,32-,35+/m0/s1
InChIKeyDGOLIIRJGAPZPP-PPIKEFETSA-N
XLogP8.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
CID 102590695
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
CID 10688546
(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
CID 132557258
(2S,3S,4S)-4-[(2R,3R,4R,6S,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
CID 135025961
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one
CID 11339322
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(Z)-1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 89025028
[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 91583617
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate?
The IUPAC name of [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate (CID 25228779) is [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate.
What is the SMILES notation for [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate?
The canonical SMILES for [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate is CC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CC1SCCCS1)O2)OCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate?
The InChIKey is DGOLIIRJGAPZPP-PPIKEFETSA-N. The full InChI is InChI=1S/C35H48O6S2/c1-5-28(38-23-26-12-14-29(37-4)15-13-26)20-30-24(2)16-17-35(40-30)22-32(39-34(36)27-10-7-6-8-11-27)25(3)31(41-35)21-33-42-18-9-19-43-33/h6-8,10-15,24-25,28,30-33H,5,9,16-23H2,1-4H3/t24-,25+,28+,30-,31-,32-,35+/m0/s1.
What are the key properties of [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate?
[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate has a molecular weight of 628.90 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate is sourced from PubChem (CID 25228779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).