[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate

C21H30O8 — CID 71661428

IUPAC[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)OC)C(=C)C
InChIInChI=1S/C21H30O8/c1-9-10-25-20(23)26-15(5)14(4)11-17-18(29-21(6,7)28-17)12-16(13(2)3)27-19(22)24-8/h9,11,16-18H,1-2,5,10,12H2,3-4,6-8H3/b14-11+/t16-,17+,18+/m1/s1
InChIKeyITZOAVGOMFWXBV-PCXFWWQXSA-N
MW410.46 g/mol
LogP4.42
Rot. Bonds9

About [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate

[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate (PubChem CID 71661428) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
PubChem CID71661428
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)OC)C(=C)C
InChIInChI=1S/C21H30O8/c1-9-10-25-20(23)26-15(5)14(4)11-17-18(29-21(6,7)28-17)12-16(13(2)3)27-19(22)24-8/h9,11,16-18H,1-2,5,10,12H2,3-4,6-8H3/b14-11+/t16-,17+,18+/m1/s1
InChIKeyITZOAVGOMFWXBV-PCXFWWQXSA-N
XLogP4.42
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590
Carbon monoxide;[[7-(cyclopenten-1-yl)-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]hept-6-en-6-yl]-methoxymethylidene]chromium
CID 134884872
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethenyl acetate
CID 10105023
[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
CID 59608043
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane
CID 88903670
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-(2-prop-2-enoxypent-4-enyl)-1,3-dioxolane
CID 90463747
4-(3-Chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane
CID 123763070
4-Methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one
CID 123829778
[(3aR,6S,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 156441954
(4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl) acetate
CID 156441956
tert-butyl [(2S,3S,5R)-5-ethenyl-2-[(E)-pent-2-enyl]oxolan-3-yl] carbonate
CID 164132483
(4Z)-4-(5,7-dimethoxyoct-7-en-2-ylidene)-5-methylidene-1,3-dioxolane;ethane
CID 178114086

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate (CID 71661428) is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate is C=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)OC)C(=C)C.
What is the InChIKey of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The InChIKey is ITZOAVGOMFWXBV-PCXFWWQXSA-N. The full InChI is InChI=1S/C21H30O8/c1-9-10-25-20(23)26-15(5)14(4)11-17-18(29-21(6,7)28-17)12-16(13(2)3)27-19(22)24-8/h9,11,16-18H,1-2,5,10,12H2,3-4,6-8H3/b14-11+/t16-,17+,18+/m1/s1.
What are the key properties of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate has a molecular weight of 410.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 71661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).