(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol

C29H34O4S2 — CID 102408087

IUPAC(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol
SMILESCSC(=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)SC
InChIInChI=1S/C29H34O4S2/c1-34-28(35-2)18-27(32-20-24-14-8-4-9-15-24)29(33-21-25-16-10-5-11-17-25)26(30)22-31-19-23-12-6-3-7-13-23/h3-18,26-27,29-30H,19-22H2,1-2H3/t26-,27-,29-/m1/s1
InChIKeyYETLSZYKFZEWCQ-LSMIHOHGSA-N
MW510.72 g/mol
LogP6.30
Rot. Bonds15

About (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol

(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol (PubChem CID 102408087) has the molecular formula C29H34O4S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol
PubChem CID102408087
Molecular FormulaC29H34O4S2
Molecular Weight510.72 g/mol
Exact Mass510.19
IUPAC Name(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol
SMILESCSC(=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)SC
InChIInChI=1S/C29H34O4S2/c1-34-28(35-2)18-27(32-20-24-14-8-4-9-15-24)29(33-21-25-16-10-5-11-17-25)26(30)22-31-19-23-12-6-3-7-13-23/h3-18,26-27,29-30H,19-22H2,1-2H3/t26-,27-,29-/m1/s1
InChIKeyYETLSZYKFZEWCQ-LSMIHOHGSA-N
XLogP6.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol with MolForge

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Related Compounds

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CID 247614
(2S,3R,4R,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
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(2R,3R,4S,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011289
(2R,3R,4S,5R)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011291
(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-diphenylhexane-3,4-diol
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(2R,3S,5S)-1,2,5,6-tetrabenzyloxyhexan-3-ol
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(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-ol
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Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2S,3S,4S,5R)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011290
(2S,3S,4R,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414385
(2S,3S,4R,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol?
The IUPAC name of (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol (CID 102408087) is (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol.
What is the SMILES notation for (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol?
The canonical SMILES for (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol is CSC(=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)SC.
What is the InChIKey of (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol?
The InChIKey is YETLSZYKFZEWCQ-LSMIHOHGSA-N. The full InChI is InChI=1S/C29H34O4S2/c1-34-28(35-2)18-27(32-20-24-14-8-4-9-15-24)29(33-21-25-16-10-5-11-17-25)26(30)22-31-19-23-12-6-3-7-13-23/h3-18,26-27,29-30H,19-22H2,1-2H3/t26-,27-,29-/m1/s1.
What are the key properties of (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol?
(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol has a molecular weight of 510.72 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol is sourced from PubChem (CID 102408087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).