(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol

C28H31ClO5 — CID 143117930

IUPAC(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESC=C[C@H]1C(COCc2ccc(Cl)cc2)O[C@H](COC)[C@@H](O)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H31ClO5/c1-3-24-25(18-32-15-19-9-12-23(29)13-10-19)34-26(17-31-2)27(30)28(24)33-16-20-8-11-21-6-4-5-7-22(21)14-20/h3-14,24-28,30H,1,15-18H2,2H3/t24-,25?,26+,27+,28-/m0/s1
InChIKeyNIYUVEOVICYHRH-XIMUGKOGSA-N
MW483.00 g/mol
LogP5.17
Rot. Bonds10

About (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol

(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol (PubChem CID 143117930) has the molecular formula C28H31ClO5 and a molecular weight of 483.00 g/mol. Its IUPAC name is (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
PubChem CID143117930
Molecular FormulaC28H31ClO5
Molecular Weight483.00 g/mol
Exact Mass482.19
IUPAC Name(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESC=C[C@H]1C(COCc2ccc(Cl)cc2)O[C@H](COC)[C@@H](O)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H31ClO5/c1-3-24-25(18-32-15-19-9-12-23(29)13-10-19)34-26(17-31-2)27(30)28(24)33-16-20-8-11-21-6-4-5-7-22(21)14-20/h3-14,24-28,30H,1,15-18H2,2H3/t24-,25?,26+,27+,28-/m0/s1
InChIKeyNIYUVEOVICYHRH-XIMUGKOGSA-N
XLogP5.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(naphthalen-2-ylmethoxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 101187106
N-[(3R,4S,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 11699872
N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 10438291
6-[(4-methoxyphenyl)methoxymethyl]-4-prop-2-enoxyoxane-2,3,5-triol
CID 171126360
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane-3,5-diol
CID 10949753
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(2S,3R,4S,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxan-4-ol
CID 100923922
[(2S,3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxyoxolan-3-yl]methanol
CID 11407687
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The IUPAC name of (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol (CID 143117930) is (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol.
What is the SMILES notation for (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The canonical SMILES for (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol is C=C[C@H]1C(COCc2ccc(Cl)cc2)O[C@H](COC)[C@@H](O)[C@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The InChIKey is NIYUVEOVICYHRH-XIMUGKOGSA-N. The full InChI is InChI=1S/C28H31ClO5/c1-3-24-25(18-32-15-19-9-12-23(29)13-10-19)34-26(17-31-2)27(30)28(24)33-16-20-8-11-21-6-4-5-7-22(21)14-20/h3-14,24-28,30H,1,15-18H2,2H3/t24-,25?,26+,27+,28-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol has a molecular weight of 483.00 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol is sourced from PubChem (CID 143117930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).