(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol

C27H46O4 — CID 11487348

IUPAC(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol
SMILESCCCCCCCCCCCCC[C@H]1OC(O)[C@H](O)[C@@H]1[C@@H](C)COCc1ccccc1
InChIInChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(26(28)27(29)31-24)22(2)20-30-21-23-17-14-13-15-18-23/h13-15,17-18,22,24-29H,3-12,16,19-21H2,1-2H3/t22-,24+,25+,26+,27?/m0/s1
InChIKeyKWVOTTNVSZPNFH-PFNSPFJESA-N
MW434.66 g/mol
LogP6.23
Rot. Bonds17

About (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol

(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol (PubChem CID 11487348) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol.

Molecular Properties

Compound Name(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol
PubChem CID11487348
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol
SMILESCCCCCCCCCCCCC[C@H]1OC(O)[C@H](O)[C@@H]1[C@@H](C)COCc1ccccc1
InChIInChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(26(28)27(29)31-24)22(2)20-30-21-23-17-14-13-15-18-23/h13-15,17-18,22,24-29H,3-12,16,19-21H2,1-2H3/t22-,24+,25+,26+,27?/m0/s1
InChIKeyKWVOTTNVSZPNFH-PFNSPFJESA-N
XLogP6.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol with MolForge

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Related Compounds

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CID 126666980
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(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
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benzyl 3-(3-tridecyloxiran-2-yl)propanoate
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(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
2-[(2R,4S,5S)-4-methyl-5-[(5S)-5-methyl-6-phenylmethoxyhexyl]oxolan-2-yl]acetaldehyde
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol?
The IUPAC name of (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol (CID 11487348) is (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol.
What is the SMILES notation for (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol?
The canonical SMILES for (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol is CCCCCCCCCCCCC[C@H]1OC(O)[C@H](O)[C@@H]1[C@@H](C)COCc1ccccc1.
What is the InChIKey of (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol?
The InChIKey is KWVOTTNVSZPNFH-PFNSPFJESA-N. The full InChI is InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(26(28)27(29)31-24)22(2)20-30-21-23-17-14-13-15-18-23/h13-15,17-18,22,24-29H,3-12,16,19-21H2,1-2H3/t22-,24+,25+,26+,27?/m0/s1.
What are the key properties of (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol?
(3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol has a molecular weight of 434.66 g/mol, XLogP of 6.23, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-5-tridecyloxolane-2,3-diol is sourced from PubChem (CID 11487348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).