(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol

C28H38O8 — CID 10815317

IUPAC(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol
SMILESC=CC[C@](O)([C@H](O)[C@H]1COC(C)(C)O1)[C@@H](COCOCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C28H38O8/c1-4-15-28(30,26(29)24-18-35-27(2,3)36-24)25(34-21-32-17-23-13-9-6-10-14-23)19-33-20-31-16-22-11-7-5-8-12-22/h4-14,24-26,29-30H,1,15-21H2,2-3H3/t24-,25-,26-,28-/m1/s1
InChIKeyXNUOPNGDJSHVFH-IYUNARRTSA-N
MW502.60 g/mol
LogP3.56
Rot. Bonds16

About (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol

(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol (PubChem CID 10815317) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol
PubChem CID10815317
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol
SMILESC=CC[C@](O)([C@H](O)[C@H]1COC(C)(C)O1)[C@@H](COCOCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C28H38O8/c1-4-15-28(30,26(29)24-18-35-27(2,3)36-24)25(34-21-32-17-23-13-9-6-10-14-23)19-33-20-31-16-22-11-7-5-8-12-22/h4-14,24-26,29-30H,1,15-21H2,2-3H3/t24-,25-,26-,28-/m1/s1
InChIKeyXNUOPNGDJSHVFH-IYUNARRTSA-N
XLogP3.56
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[5-(phenylmethoxymethyl)furan-2-yl]methanol
CID 15098486
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 140772444
1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 177177408
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol (CID 10815317) is (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol is C=CC[C@](O)([C@H](O)[C@H]1COC(C)(C)O1)[C@@H](COCOCc1ccccc1)OCOCc1ccccc1.
What is the InChIKey of (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol?
The InChIKey is XNUOPNGDJSHVFH-IYUNARRTSA-N. The full InChI is InChI=1S/C28H38O8/c1-4-15-28(30,26(29)24-18-35-27(2,3)36-24)25(34-21-32-17-23-13-9-6-10-14-23)19-33-20-31-16-22-11-7-5-8-12-22/h4-14,24-26,29-30H,1,15-21H2,2-3H3/t24-,25-,26-,28-/m1/s1.
What are the key properties of (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol?
(1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol has a molecular weight of 502.60 g/mol, XLogP of 3.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[(1R)-1,2-bis(phenylmethoxymethoxy)ethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2-diol is sourced from PubChem (CID 10815317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).