(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol

C25H50O7 — CID 162889539

IUPAC(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
SMILESCCCCCCC(C)CCCCCCCCCOC[C@@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H50O7/c1-3-4-5-11-14-19(2)15-12-9-7-6-8-10-13-16-31-17-20(26)18-32-25-23(29)21(27)22(28)24(25)30/h19-30H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,24+/m1/s1
InChIKeyPBKNPWUTVIEHAJ-ZXWJHJMDSA-N
MW462.67 g/mol
LogP2.93
Rot. Bonds20

About (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol

(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol (PubChem CID 162889539) has the molecular formula C25H50O7 and a molecular weight of 462.67 g/mol. Its IUPAC name is (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
PubChem CID162889539
Molecular FormulaC25H50O7
Molecular Weight462.67 g/mol
Exact Mass462.36
IUPAC Name(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
SMILESCCCCCCC(C)CCCCCCCCCOC[C@@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H50O7/c1-3-4-5-11-14-19(2)15-12-9-7-6-8-10-13-16-31-17-20(26)18-32-25-23(29)21(27)22(28)24(25)30/h19-30H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,24+/m1/s1
InChIKeyPBKNPWUTVIEHAJ-ZXWJHJMDSA-N
XLogP2.93
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
CID 10963508
[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
CID 162954820
[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate
CID 163042708
[(2R)-1-[(7R)-7-methylpentadecoxy]-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] pentadecanoate
CID 162914369
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
CID 10439725
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67749729
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol (CID 162889539) is (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol is CCCCCCC(C)CCCCCCCCCOC[C@@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol?
The InChIKey is PBKNPWUTVIEHAJ-ZXWJHJMDSA-N. The full InChI is InChI=1S/C25H50O7/c1-3-4-5-11-14-19(2)15-12-9-7-6-8-10-13-16-31-17-20(26)18-32-25-23(29)21(27)22(28)24(25)30/h19-30H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,24+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol?
(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol has a molecular weight of 462.67 g/mol, XLogP of 2.93, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol is sourced from PubChem (CID 162889539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).