methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

C15H24O6 — CID 5363359

IUPACmethyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(C)(O)C2OC(C)(C)OC12
InChIInChI=1S/C15H24O6/c1-9(7-11(16)18-5)6-10-12-13(15(4,17)8-19-10)21-14(2,3)20-12/h7,10,12-13,17H,6,8H2,1-5H3/b9-7+
InChIKeyXHXMWGXTZXAJGC-VQHVLOKHSA-N
MW300.35 g/mol
LogP1.17
Rot. Bonds3

About methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (PubChem CID 5363359) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
PubChem CID5363359
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namemethyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(C)(O)C2OC(C)(C)OC12
InChIInChI=1S/C15H24O6/c1-9(7-11(16)18-5)6-10-12-13(15(4,17)8-19-10)21-14(2,3)20-12/h7,10,12-13,17H,6,8H2,1-5H3/b9-7+
InChIKeyXHXMWGXTZXAJGC-VQHVLOKHSA-N
XLogP1.17
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate with MolForge

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Related Compounds

6,8-Dihydroxy-9-(hydroxymethyl)-4-methyl-1,10-dioxaspiro[4.5]dec-3-en-2-one
CID 163189855
ethyl (E)-4-[(3aS,4S,7R,7aS)-7-hydroxy-7-prop-2-enylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
CID 101858324
methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium
CID 135018101
8-Hydroxy-4,7,7-trimethyl-1,6-dioxaspiro[4.4]non-3-en-2-one
CID 155882898
D-allo-Dec-2-enonic acid, 5,81-anhydro-2,3,4,9-tetradeoxy-8-C-(hydroxymethyl)-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, 10-acetate, (E)-
CID 177843057
4-(7-Allyl-7-hydroxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5362781
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-7-allyl-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363142
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
CID 5363643
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-(2-acetoxyethyl)-7-hydroxy-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363826
d-Allo-dec-2-enonic acid, 5,8-anhydro-2,3,4,9-tetradeoxy-8-C-(hydroxymethyl)-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, 10-acetate, (E)-
CID 5363827
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363915

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (CID 5363359) is methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC(C)(O)C2OC(C)(C)OC12.
What is the InChIKey of methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The InChIKey is XHXMWGXTZXAJGC-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H24O6/c1-9(7-11(16)18-5)6-10-12-13(15(4,17)8-19-10)21-14(2,3)20-12/h7,10,12-13,17H,6,8H2,1-5H3/b9-7+.
What are the key properties of methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 5363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).