(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol

C23H38O6 — CID 121434721

IUPAC(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
SMILESCCCCCOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H38O6/c1-3-5-10-14-26-17-19-21(28-16-18-12-8-7-9-13-18)22(20(24)23(25)29-19)27-15-11-6-4-2/h7-9,12-13,19-25H,3-6,10-11,14-17H2,1-2H3/t19-,20-,21-,22-,23?/m1/s1
InChIKeyXPSKFSHNVWVEOJ-CDFDCGRVSA-N
MW410.55 g/mol
LogP3.43
Rot. Bonds14

About (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol

(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol (PubChem CID 121434721) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
PubChem CID121434721
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
SMILESCCCCCOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H38O6/c1-3-5-10-14-26-17-19-21(28-16-18-12-8-7-9-13-18)22(20(24)23(25)29-19)27-15-11-6-4-2/h7-9,12-13,19-25H,3-6,10-11,14-17H2,1-2H3/t19-,20-,21-,22-,23?/m1/s1
InChIKeyXPSKFSHNVWVEOJ-CDFDCGRVSA-N
XLogP3.43
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
CID 101003836
(2R,3S,4R,5R,6R)-2-[(Z)-hex-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482911
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol?
The IUPAC name of (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol (CID 121434721) is (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol.
What is the SMILES notation for (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol?
The canonical SMILES for (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol is CCCCCOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCC)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol?
The InChIKey is XPSKFSHNVWVEOJ-CDFDCGRVSA-N. The full InChI is InChI=1S/C23H38O6/c1-3-5-10-14-26-17-19-21(28-16-18-12-8-7-9-13-18)22(20(24)23(25)29-19)27-15-11-6-4-2/h7-9,12-13,19-25H,3-6,10-11,14-17H2,1-2H3/t19-,20-,21-,22-,23?/m1/s1.
What are the key properties of (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol?
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol has a molecular weight of 410.55 g/mol, XLogP of 3.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol is sourced from PubChem (CID 121434721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).