(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C32H40O8S2 — CID 10555811

IUPAC(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC1(C)OC[C@H]([C@H](O)[C@@H]2O[C@]3(CCC[C@H](CSc4ccccc4)O3)[C@@]3(CCC[C@H](CSc4ccccc4)O3)OC2=O)O1
InChIInChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26-,27+,28+,31-,32-/m1/s1
InChIKeyHNKPMIHSWRJDCS-LOAJWSTCSA-N
MW616.80 g/mol
LogP5.56
Rot. Bonds8

About (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10555811) has the molecular formula C32H40O8S2 and a molecular weight of 616.80 g/mol. Its IUPAC name is (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10555811
Molecular FormulaC32H40O8S2
Molecular Weight616.80 g/mol
Exact Mass616.22
IUPAC Name(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC1(C)OC[C@H]([C@H](O)[C@@H]2O[C@]3(CCC[C@H](CSc4ccccc4)O3)[C@@]3(CCC[C@H](CSc4ccccc4)O3)OC2=O)O1
InChIInChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26-,27+,28+,31-,32-/m1/s1
InChIKeyHNKPMIHSWRJDCS-LOAJWSTCSA-N
XLogP5.56
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one with MolForge

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Related Compounds

(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(1S)-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]ethanol
CID 70485072
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-one
CID 10398391
(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11143928
(6R,7R,15R)-15-[(R)-hydroxy(phenyl)methyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10712713
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056
(2S,5S)-2-methoxy-2-methyl-5-(phenylsulfanylmethyl)oxolane
CID 100954393
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
CID 122388100
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10555811) is (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is CC1(C)OC[C@H]([C@H](O)[C@@H]2O[C@]3(CCC[C@H](CSc4ccccc4)O3)[C@@]3(CCC[C@H](CSc4ccccc4)O3)OC2=O)O1.
What is the InChIKey of (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is HNKPMIHSWRJDCS-LOAJWSTCSA-N. The full InChI is InChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26-,27+,28+,31-,32-/m1/s1.
What are the key properties of (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 616.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10555811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).