(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one

C24H24O5 — CID 11794846

IUPAC(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
SMILESO=C1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C24H24O5/c25-19-11-18-14-28-24-21(18)22(19)23(27-13-17-9-5-2-6-10-17)20(29-24)15-26-12-16-7-3-1-4-8-16/h1-11,20-24H,12-15H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyRKJCQTRSKIORQW-SJSRKZJXSA-N
MW392.45 g/mol
LogP3.29
Rot. Bonds7

About (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one

(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one (PubChem CID 11794846) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one.

Molecular Properties

Compound Name(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
PubChem CID11794846
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
SMILESO=C1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C24H24O5/c25-19-11-18-14-28-24-21(18)22(19)23(27-13-17-9-5-2-6-10-17)20(29-24)15-26-12-16-7-3-1-4-8-16/h1-11,20-24H,12-15H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeyRKJCQTRSKIORQW-SJSRKZJXSA-N
XLogP3.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate
CID 10574935
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The IUPAC name of (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one (CID 11794846) is (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one.
What is the SMILES notation for (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The canonical SMILES for (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one is O=C1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23.
What is the InChIKey of (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The InChIKey is RKJCQTRSKIORQW-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H24O5/c25-19-11-18-14-28-24-21(18)22(19)23(27-13-17-9-5-2-6-10-17)20(29-24)15-26-12-16-7-3-1-4-8-16/h1-11,20-24H,12-15H2/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one?
(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one has a molecular weight of 392.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one is sourced from PubChem (CID 11794846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).