3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one

C37H44O7 — CID 123177585

IUPAC3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one
SMILESCCCC1O[C@H](C(=O)C=C[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H44O7/c1-4-14-32-34(39-23-27-15-8-5-9-16-27)36(41-25-29-19-12-7-13-20-29)35(40-24-28-17-10-6-11-18-28)33(43-32)31(38)22-21-30-26-42-37(2,3)44-30/h5-13,15-22,30,32-36H,4,14,23-26H2,1-3H3/t30-,32?,33+,34-,35+,36+/m0/s1
InChIKeyCDOQJWWPVXQCCM-IJALBKDJSA-N
MW600.75 g/mol
LogP6.59
Rot. Bonds14

About 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one (PubChem CID 123177585) has the molecular formula C37H44O7 and a molecular weight of 600.75 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one
PubChem CID123177585
Molecular FormulaC37H44O7
Molecular Weight600.75 g/mol
Exact Mass600.31
IUPAC Name3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one
SMILESCCCC1O[C@H](C(=O)C=C[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H44O7/c1-4-14-32-34(39-23-27-15-8-5-9-16-27)36(41-25-29-19-12-7-13-20-29)35(40-24-28-17-10-6-11-18-28)33(43-32)31(38)22-21-30-26-42-37(2,3)44-30/h5-13,15-22,30,32-36H,4,14,23-26H2,1-3H3/t30-,32?,33+,34-,35+,36+/m0/s1
InChIKeyCDOQJWWPVXQCCM-IJALBKDJSA-N
XLogP6.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(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
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356522
(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,4R,5R,6S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10768982
tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356534
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one?
The IUPAC name of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one (CID 123177585) is 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one is CCCC1O[C@H](C(=O)C=C[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one?
The InChIKey is CDOQJWWPVXQCCM-IJALBKDJSA-N. The full InChI is InChI=1S/C37H44O7/c1-4-14-32-34(39-23-27-15-8-5-9-16-27)36(41-25-29-19-12-7-13-20-29)35(40-24-28-17-10-6-11-18-28)33(43-32)31(38)22-21-30-26-42-37(2,3)44-30/h5-13,15-22,30,32-36H,4,14,23-26H2,1-3H3/t30-,32?,33+,34-,35+,36+/m0/s1.
What are the key properties of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one?
3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one has a molecular weight of 600.75 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 123177585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).