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

C17H26O6 — CID 5362781

IUPACmethyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESC=CCC1(O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21
InChIInChI=1S/C17H26O6/c1-6-7-17(19)10-21-12(8-11(2)9-13(18)20-5)14-15(17)23-16(3,4)22-14/h6,9,12,14-15,19H,1,7-8,10H2,2-5H3/b11-9+
InChIKeyYXQBPNPNRQXFCY-PKNBQFBNSA-N
MW326.39 g/mol
LogP1.72
Rot. Bonds5

About methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (PubChem CID 5362781) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
PubChem CID5362781
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namemethyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESC=CCC1(O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21
InChIInChI=1S/C17H26O6/c1-6-7-17(19)10-21-12(8-11(2)9-13(18)20-5)14-15(17)23-16(3,4)22-14/h6,9,12,14-15,19H,1,7-8,10H2,2-5H3/b11-9+
InChIKeyYXQBPNPNRQXFCY-PKNBQFBNSA-N
XLogP1.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 11186677
(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 11244543
methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563909
[(6Z,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163189064
amphidinolide Y
CID 163109588
(1'S,2'R,3'R)-3-[1'-ethyl-1',2'-(isopropylidenedioxy)-3'-hydroxypent-4-enyl]but-2-en-4-olide
CID 11243413
ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 11760073
(1R,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one
CID 21777191
ethyl (E)-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate
CID 101858319
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 (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146560
[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163040427

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (CID 5362781) is methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is C=CCC1(O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21.
What is the InChIKey of methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The InChIKey is YXQBPNPNRQXFCY-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H26O6/c1-6-7-17(19)10-21-12(8-11(2)9-13(18)20-5)14-15(17)23-16(3,4)22-14/h6,9,12,14-15,19H,1,7-8,10H2,2-5H3/b11-9+.
What are the key properties of methyl (E)-4-(7-hydroxy-2,2-dimethyl-7-prop-2-enyl-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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 1.72, 5 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-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 5362781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).