ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

C17H28O6 — CID 134866361

IUPACethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESC=CCC1C2OC(C)(C)O[C@H]2C(CCC(=O)OCC)O[C@H]1OC
InChIInChI=1S/C17H28O6/c1-6-8-11-14-15(23-17(3,4)22-14)12(21-16(11)19-5)9-10-13(18)20-7-2/h6,11-12,14-16H,1,7-10H2,2-5H3/t11?,12?,14?,15-,16+/m0/s1
InChIKeyPZKZLMIQWGNRIQ-HHCBNTBFSA-N
MW328.41 g/mol
LogP2.41
Rot. Bonds7

About ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (PubChem CID 134866361) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
PubChem CID134866361
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESC=CCC1C2OC(C)(C)O[C@H]2C(CCC(=O)OCC)O[C@H]1OC
InChIInChI=1S/C17H28O6/c1-6-8-11-14-15(23-17(3,4)22-14)12(21-16(11)19-5)9-10-13(18)20-7-2/h6,11-12,14-16H,1,7-10H2,2-5H3/t11?,12?,14?,15-,16+/m0/s1
InChIKeyPZKZLMIQWGNRIQ-HHCBNTBFSA-N
XLogP2.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
CID 11958274
ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118314916
(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
CID 122514728
[6-[2,5-Bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate
CID 123323051
methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate
CID 10363632
(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 10614888
[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate
CID 10664728
[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate
CID 10914773
1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
CID 10978921
methyl 2-[(2R)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate
CID 11003908
(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one
CID 11149905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The IUPAC name of ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (CID 134866361) is ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is C=CCC1C2OC(C)(C)O[C@H]2C(CCC(=O)OCC)O[C@H]1OC.
What is the InChIKey of ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The InChIKey is PZKZLMIQWGNRIQ-HHCBNTBFSA-N. The full InChI is InChI=1S/C17H28O6/c1-6-8-11-14-15(23-17(3,4)22-14)12(21-16(11)19-5)9-10-13(18)20-7-2/h6,11-12,14-16H,1,7-10H2,2-5H3/t11?,12?,14?,15-,16+/m0/s1.
What are the key properties of ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is sourced from PubChem (CID 134866361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).