ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate

C19H22O7 — CID 101129564

IUPACethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2O[C@@H]3OC(C)(C)O[C@@H]3C2O1
InChIInChI=1S/C19H22O7/c1-4-21-17(20)15-12(22-10-11-8-6-5-7-9-11)13-14(23-15)16-18(24-13)26-19(2,3)25-16/h5-9,13-14,16,18H,4,10H2,1-3H3/t13?,14?,16-,18-/m1/s1
InChIKeyJKVBDAGPZYMJKH-WOVHFWOGSA-N
MW362.38 g/mol
LogP2.25
Rot. Bonds5

About ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate

ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate (PubChem CID 101129564) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
PubChem CID101129564
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Nameethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2O[C@@H]3OC(C)(C)O[C@@H]3C2O1
InChIInChI=1S/C19H22O7/c1-4-21-17(20)15-12(22-10-11-8-6-5-7-9-11)13-14(23-15)16-18(24-13)26-19(2,3)25-16/h5-9,13-14,16,18H,4,10H2,1-3H3/t13?,14?,16-,18-/m1/s1
InChIKeyJKVBDAGPZYMJKH-WOVHFWOGSA-N
XLogP2.25
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
ethyl 2-methyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 70918238
ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate
CID 10025802
ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
CID 135442769
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54680737
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448649
ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate
CID 177460011
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate?
The IUPAC name of ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate (CID 101129564) is ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate.
What is the SMILES notation for ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate?
The canonical SMILES for ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C2O[C@@H]3OC(C)(C)O[C@@H]3C2O1.
What is the InChIKey of ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate?
The InChIKey is JKVBDAGPZYMJKH-WOVHFWOGSA-N. The full InChI is InChI=1S/C19H22O7/c1-4-21-17(20)15-12(22-10-11-8-6-5-7-9-11)13-14(23-15)16-18(24-13)26-19(2,3)25-16/h5-9,13-14,16,18H,4,10H2,1-3H3/t13?,14?,16-,18-/m1/s1.
What are the key properties of ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate?
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate is sourced from PubChem (CID 101129564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).