(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene

C36H42O6 — CID 11731462

IUPAC(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene
SMILESC=CC[C@@]12O[C@@H](c3ccccc3)O[C@@H]([C@@H](OCc3ccccc3)[C@H](OCOC)/C=C\[C@@H]1OCc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O6/c1-5-23-36-31(38-24-27-15-9-6-10-16-27)22-21-30(40-26-37-4)32(39-25-28-17-11-7-12-18-28)33(35(36,2)3)41-34(42-36)29-19-13-8-14-20-29/h5-22,30-34H,1,23-26H2,2-4H3/b22-21-/t30-,31+,32+,33+,34+,36-/m1/s1
InChIKeyCMLZHQSUONJWHC-PNARYOSDSA-N
MW570.73 g/mol
LogP7.17
Rot. Bonds12

About (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene

(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene (PubChem CID 11731462) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene.

Molecular Properties

Compound Name(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene
PubChem CID11731462
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene
SMILESC=CC[C@@]12O[C@@H](c3ccccc3)O[C@@H]([C@@H](OCc3ccccc3)[C@H](OCOC)/C=C\[C@@H]1OCc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O6/c1-5-23-36-31(38-24-27-15-9-6-10-16-27)22-21-30(40-26-37-4)32(39-25-28-17-11-7-12-18-28)33(35(36,2)3)41-34(42-36)29-19-13-8-14-20-29/h5-22,30-34H,1,23-26H2,2-4H3/b22-21-/t30-,31+,32+,33+,34+,36-/m1/s1
InChIKeyCMLZHQSUONJWHC-PNARYOSDSA-N
XLogP7.17
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene with MolForge

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Related Compounds

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CID 102188861
(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine
CID 42624758
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-ene-1,2-diol
CID 134905877
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol
CID 46855657
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene?
The IUPAC name of (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene (CID 11731462) is (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene.
What is the SMILES notation for (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene?
The canonical SMILES for (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene is C=CC[C@@]12O[C@@H](c3ccccc3)O[C@@H]([C@@H](OCc3ccccc3)[C@H](OCOC)/C=C\[C@@H]1OCc1ccccc1)C2(C)C.
What is the InChIKey of (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene?
The InChIKey is CMLZHQSUONJWHC-PNARYOSDSA-N. The full InChI is InChI=1S/C36H42O6/c1-5-23-36-31(38-24-27-15-9-6-10-16-27)22-21-30(40-26-37-4)32(39-25-28-17-11-7-12-18-28)33(35(36,2)3)41-34(42-36)29-19-13-8-14-20-29/h5-22,30-34H,1,23-26H2,2-4H3/b22-21-/t30-,31+,32+,33+,34+,36-/m1/s1.
What are the key properties of (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene?
(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene has a molecular weight of 570.73 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene is sourced from PubChem (CID 11731462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).