[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol

C27H34O5S2 — CID 10929219

IUPAC[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol
SMILESOC[C@H]1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1
InChIInChI=1S/C27H34O5S2/c28-17-23-18-29-26(15-7-9-21(30-26)19-33-24-11-3-1-4-12-24)27(32-23)16-8-10-22(31-27)20-34-25-13-5-2-6-14-25/h1-6,11-14,21-23,28H,7-10,15-20H2/t21-,22-,23+,26+,27-/m1/s1
InChIKeyDXWGGDRSQGKSKG-VJBPQSTDSA-N
MW502.70 g/mol
LogP5.51
Rot. Bonds7

About [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol

[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol (PubChem CID 10929219) has the molecular formula C27H34O5S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol.

Molecular Properties

Compound Name[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol
PubChem CID10929219
Molecular FormulaC27H34O5S2
Molecular Weight502.70 g/mol
Exact Mass502.18
IUPAC Name[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol
SMILESOC[C@H]1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1
InChIInChI=1S/C27H34O5S2/c28-17-23-18-29-26(15-7-9-21(30-26)19-33-24-11-3-1-4-12-24)27(32-23)16-8-10-22(31-27)20-34-25-13-5-2-6-14-25/h1-6,11-14,21-23,28H,7-10,15-20H2/t21-,22-,23+,26+,27-/m1/s1
InChIKeyDXWGGDRSQGKSKG-VJBPQSTDSA-N
XLogP5.51
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol with MolForge

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Related Compounds

Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
2-[5-Ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390646
2-[5-Ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390647
4,11-Bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 85244350
(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 135027121
(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169944
(2S,5R)-2-[(2S,5R)-4,5-dihydroxy-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169946
(2R,3R,4S,5S,6R)-2-(((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-(phenylsulfonyl)ethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 164889167
(2S,3R,4S,5R,6R)-2-(((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-(phenylsulfonyl)ethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 164889197
Phenyl 4-O-beta-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
CID 11441902
2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 220201

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol?
The IUPAC name of [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol (CID 10929219) is [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol.
What is the SMILES notation for [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol?
The canonical SMILES for [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol is OC[C@H]1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1.
What is the InChIKey of [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol?
The InChIKey is DXWGGDRSQGKSKG-VJBPQSTDSA-N. The full InChI is InChI=1S/C27H34O5S2/c28-17-23-18-29-26(15-7-9-21(30-26)19-33-24-11-3-1-4-12-24)27(32-23)16-8-10-22(31-27)20-34-25-13-5-2-6-14-25/h1-6,11-14,21-23,28H,7-10,15-20H2/t21-,22-,23+,26+,27-/m1/s1.
What are the key properties of [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol?
[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol has a molecular weight of 502.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol is sourced from PubChem (CID 10929219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).