(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C27H37NO7 — CID 46934599

IUPAC(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](O[C@H](C=C)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H37NO7/c1-7-12-22(25(29)28-20(18(3)4)16-32-26(28)30)33-21(8-2)24-23(34-27(5,6)35-24)17-31-15-19-13-10-9-11-14-19/h7-11,13-14,18,20-24H,1-2,12,15-17H2,3-6H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyKIJICTUJOOWRGP-MRKXFKPJSA-N
MW487.59 g/mol
LogP4.24
Rot. Bonds12

About (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 46934599) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID46934599
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](O[C@H](C=C)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H37NO7/c1-7-12-22(25(29)28-20(18(3)4)16-32-26(28)30)33-21(8-2)24-23(34-27(5,6)35-24)17-31-15-19-13-10-9-11-14-19/h7-11,13-14,18,20-24H,1-2,12,15-17H2,3-6H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyKIJICTUJOOWRGP-MRKXFKPJSA-N
XLogP4.24
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 70191737
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101068861
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate
CID 11451246
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 135323323
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(4S)-3-[(2S)-2-[(S)-hydroxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11155436
(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
CID 101089779
(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020
(4S)-3-[2-methyl-3-[(1R)-1-phenylmethoxyethyl]-5-trimethylsilylpent-4-ynoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10502726

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 46934599) is (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=CC[C@@H](O[C@H](C=C)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is KIJICTUJOOWRGP-MRKXFKPJSA-N. The full InChI is InChI=1S/C27H37NO7/c1-7-12-22(25(29)28-20(18(3)4)16-32-26(28)30)33-21(8-2)24-23(34-27(5,6)35-24)17-31-15-19-13-10-9-11-14-19/h7-11,13-14,18,20-24H,1-2,12,15-17H2,3-6H3/t20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 487.59 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 46934599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).