tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate

C24H34O7 — CID 158336207

IUPACtert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
SMILESC=CCO[C@H]1COCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C24H34O7/c1-6-13-28-20-16-27-14-12-18(15-21(25)31-24(3,4)5)23(26)29-17(2)22(20)30-19-10-8-7-9-11-19/h6-11,17-18,20,22H,1,12-16H2,2-5H3/t17-,18+,20-,22-/m0/s1
InChIKeyGQPNIXSWYCLPHF-TWWGPRNNSA-N
MW434.53 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate

tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate (PubChem CID 158336207) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
PubChem CID158336207
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Nametert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
SMILESC=CCO[C@H]1COCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C24H34O7/c1-6-13-28-20-16-27-14-12-18(15-21(25)31-24(3,4)5)23(26)29-17(2)22(20)30-19-10-8-7-9-11-19/h6-11,17-18,20,22H,1,12-16H2,2-5H3/t17-,18+,20-,22-/m0/s1
InChIKeyGQPNIXSWYCLPHF-TWWGPRNNSA-N
XLogP3.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S,7R,8S)-8-ethyl-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] benzoate
CID 158373755
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
CID 153077461
[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
CID 158112880
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
CID 134167886
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate (CID 158336207) is tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate is C=CCO[C@H]1COCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1.
What is the InChIKey of tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate?
The InChIKey is GQPNIXSWYCLPHF-TWWGPRNNSA-N. The full InChI is InChI=1S/C24H34O7/c1-6-13-28-20-16-27-14-12-18(15-21(25)31-24(3,4)5)23(26)29-17(2)22(20)30-19-10-8-7-9-11-19/h6-11,17-18,20,22H,1,12-16H2,2-5H3/t17-,18+,20-,22-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate?
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate has a molecular weight of 434.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate is sourced from PubChem (CID 158336207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).