(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol

C33H42O7 — CID 101454206

IUPAC(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol
SMILESC=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1O/C=C/[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H42O7/c1-4-12-30-28(36-20-19-27(34)31-24-38-33(2,3)40-31)17-11-18-29(37-22-26-15-9-6-10-16-26)32(39-30)23-35-21-25-13-7-5-8-14-25/h4-11,13-17,19-20,27-32,34H,1,12,18,21-24H2,2-3H3/b17-11-,20-19+/t27-,28+,29-,30-,31-,32+/m1/s1
InChIKeyGHAYUDRVFHPZHS-UTVRBZSASA-N
MW550.69 g/mol
LogP5.49
Rot. Bonds13

About (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol

(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol (PubChem CID 101454206) has the molecular formula C33H42O7 and a molecular weight of 550.69 g/mol. Its IUPAC name is (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol
PubChem CID101454206
Molecular FormulaC33H42O7
Molecular Weight550.69 g/mol
Exact Mass550.29
IUPAC Name(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol
SMILESC=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1O/C=C/[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H42O7/c1-4-12-30-28(36-20-19-27(34)31-24-38-33(2,3)40-31)17-11-18-29(37-22-26-15-9-6-10-16-26)32(39-30)23-35-21-25-13-7-5-8-14-25/h4-11,13-17,19-20,27-32,34H,1,12,18,21-24H2,2-3H3/b17-11-,20-19+/t27-,28+,29-,30-,31-,32+/m1/s1
InChIKeyGHAYUDRVFHPZHS-UTVRBZSASA-N
XLogP5.49
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol with MolForge

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Related Compounds

(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583
(2R,3R,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentane-2,3-diol
CID 10057111
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate
CID 11060860
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(2S,3S,4R,5R,6R)-2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11226789
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol?
The IUPAC name of (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol (CID 101454206) is (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol?
The canonical SMILES for (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol is C=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1O/C=C/[C@@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol?
The InChIKey is GHAYUDRVFHPZHS-UTVRBZSASA-N. The full InChI is InChI=1S/C33H42O7/c1-4-12-30-28(36-20-19-27(34)31-24-38-33(2,3)40-31)17-11-18-29(37-22-26-15-9-6-10-16-26)32(39-30)23-35-21-25-13-7-5-8-14-25/h4-11,13-17,19-20,27-32,34H,1,12,18,21-24H2,2-3H3/b17-11-,20-19+/t27-,28+,29-,30-,31-,32+/m1/s1.
What are the key properties of (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol?
(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol has a molecular weight of 550.69 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol is sourced from PubChem (CID 101454206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).