(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol

C31H62O7S — CID 5273344

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCCCCOCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H62O7S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-37-24-21-18-15-12-13-16-19-22-25-39(35,36)27-29-31(34)30(33)28(26-32)38-29/h28-34H,2-27H2,1H3/t28-,29+,30-,31-/m1/s1
InChIKeyHVIAZPFNZWVDCB-YXOGWZJSSA-N
MW578.90 g/mol
LogP6.11
Rot. Bonds28

About (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol (PubChem CID 5273344) has the molecular formula C31H62O7S and a molecular weight of 578.90 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol
PubChem CID5273344
Molecular FormulaC31H62O7S
Molecular Weight578.90 g/mol
Exact Mass578.42
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCCCCOCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H62O7S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-37-24-21-18-15-12-13-16-19-22-25-39(35,36)27-29-31(34)30(33)28(26-32)38-29/h28-34H,2-27H2,1H3/t28-,29+,30-,31-/m1/s1
InChIKeyHVIAZPFNZWVDCB-YXOGWZJSSA-N
XLogP6.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052423
(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate
CID 162657234
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(icosylsulfonylmethyl)tetrahydrofuran-3,4-diol
CID 5273343
(2R,3S,4S,5S,6R)-2-(hexylsulfonyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894459
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(octylsulfonyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894460
(2R,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71456300
(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71459978
Beta-D-Glucopyranosylsulfonylethane
CID 42627167
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(nonylsulfonylmethyl)tetrahydrofuran-3,4-diol
CID 5270753
(2R,3S,4S,5R)-2-(decylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5270754
(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5270755

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol (CID 5273344) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol is CCCCCCCCCCCCCCCOCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol?
The InChIKey is HVIAZPFNZWVDCB-YXOGWZJSSA-N. The full InChI is InChI=1S/C31H62O7S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-37-24-21-18-15-12-13-16-19-22-25-39(35,36)27-29-31(34)30(33)28(26-32)38-29/h28-34H,2-27H2,1H3/t28-,29+,30-,31-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol has a molecular weight of 578.90 g/mol, XLogP of 6.11, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 5273344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).