(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol

C27H44O4 — CID 16756044

IUPAC(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
SMILESC=C[C@H](O)C[C@@H](O)[C@H]1CC[C@H]([C@@H](CCCCCCCCCC)OCc2ccccc2)O1
InChIInChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-14-17-26(30-21-22-15-12-11-13-16-22)27-19-18-25(31-27)24(29)20-23(28)4-2/h4,11-13,15-16,23-29H,2-3,5-10,14,17-21H2,1H3/t23-,24+,25+,26+,27+/m0/s1
InChIKeyIFIZLCIWVXTJLP-LDTQXXFPSA-N
MW432.65 g/mol
LogP5.95
Rot. Bonds17

About (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol

(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol (PubChem CID 16756044) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
PubChem CID16756044
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
SMILESC=C[C@H](O)C[C@@H](O)[C@H]1CC[C@H]([C@@H](CCCCCCCCCC)OCc2ccccc2)O1
InChIInChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-14-17-26(30-21-22-15-12-11-13-16-22)27-19-18-25(31-27)24(29)20-23(28)4-2/h4,11-13,15-16,23-29H,2-3,5-10,14,17-21H2,1H3/t23-,24+,25+,26+,27+/m0/s1
InChIKeyIFIZLCIWVXTJLP-LDTQXXFPSA-N
XLogP5.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane
CID 134878025
1-phenylmethoxydecan-1-ol
CID 152749890
4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
CID 59456630
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
4-phenylmethoxynonadecan-1-ol
CID 15735676
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
CID 68639138
(1S)-1-[(2S,3R,6S)-2-decyl-3-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]prop-2-en-1-ol
CID 11710777
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2R,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol?
The IUPAC name of (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol (CID 16756044) is (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol.
What is the SMILES notation for (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol?
The canonical SMILES for (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol is C=C[C@H](O)C[C@@H](O)[C@H]1CC[C@H]([C@@H](CCCCCCCCCC)OCc2ccccc2)O1.
What is the InChIKey of (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol?
The InChIKey is IFIZLCIWVXTJLP-LDTQXXFPSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-14-17-26(30-21-22-15-12-11-13-16-22)27-19-18-25(31-27)24(29)20-23(28)4-2/h4,11-13,15-16,23-29H,2-3,5-10,14,17-21H2,1H3/t23-,24+,25+,26+,27+/m0/s1.
What are the key properties of (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol?
(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol has a molecular weight of 432.65 g/mol, XLogP of 5.95, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol is sourced from PubChem (CID 16756044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).