11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione

C40H46O8 — CID 100997384

IUPAC11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione
SMILESC=CCC1CC(CCc2ccccc2)c2ccc(cc2)C(=O)OC([C@H]2COC(C)(C)O2)C([C@H]2COC(C)(C)O2)OC(=O)c2ccc1cc2
InChIInChI=1S/C40H46O8/c1-6-10-31-23-32(14-13-26-11-8-7-9-12-26)28-17-21-30(22-18-28)38(42)46-36(34-25-44-40(4,5)48-34)35(33-24-43-39(2,3)47-33)45-37(41)29-19-15-27(31)16-20-29/h6-9,11-12,15-22,31-36H,1,10,13-14,23-25H2,2-5H3/t31?,32?,33-,34-,35?,36?/m1/s1
InChIKeyBPGASEUIZGZFGT-COKLJRCYSA-N
MW654.80 g/mol
LogP7.52
Rot. Bonds7

About 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione

11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione (PubChem CID 100997384) has the molecular formula C40H46O8 and a molecular weight of 654.80 g/mol. Its IUPAC name is 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione.

Molecular Properties

Compound Name11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione
PubChem CID100997384
Molecular FormulaC40H46O8
Molecular Weight654.80 g/mol
Exact Mass654.32
IUPAC Name11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione
SMILESC=CCC1CC(CCc2ccccc2)c2ccc(cc2)C(=O)OC([C@H]2COC(C)(C)O2)C([C@H]2COC(C)(C)O2)OC(=O)c2ccc1cc2
InChIInChI=1S/C40H46O8/c1-6-10-31-23-32(14-13-26-11-8-7-9-12-26)28-17-21-30(22-18-28)38(42)46-36(34-25-44-40(4,5)48-34)35(33-24-43-39(2,3)47-33)45-37(41)29-19-15-27(31)16-20-29/h6-9,11-12,15-22,31-36H,1,10,13-14,23-25H2,2-5H3/t31?,32?,33-,34-,35?,36?/m1/s1
InChIKeyBPGASEUIZGZFGT-COKLJRCYSA-N
XLogP7.52
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione with MolForge

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Related Compounds

2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
(3R,5R)-3-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 11025339
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
CID 102276908
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294528
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784

Frequently Asked Questions

What is the IUPAC name of 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione?
The IUPAC name of 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione (CID 100997384) is 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione.
What is the SMILES notation for 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione?
The canonical SMILES for 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione is C=CCC1CC(CCc2ccccc2)c2ccc(cc2)C(=O)OC([C@H]2COC(C)(C)O2)C([C@H]2COC(C)(C)O2)OC(=O)c2ccc1cc2.
What is the InChIKey of 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione?
The InChIKey is BPGASEUIZGZFGT-COKLJRCYSA-N. The full InChI is InChI=1S/C40H46O8/c1-6-10-31-23-32(14-13-26-11-8-7-9-12-26)28-17-21-30(22-18-28)38(42)46-36(34-25-44-40(4,5)48-34)35(33-24-43-39(2,3)47-33)45-37(41)29-19-15-27(31)16-20-29/h6-9,11-12,15-22,31-36H,1,10,13-14,23-25H2,2-5H3/t31?,32?,33-,34-,35?,36?/m1/s1.
What are the key properties of 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione?
11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione has a molecular weight of 654.80 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-phenylethyl)-4-prop-2-enyl-10,13-dioxatricyclo[13.2.2.25,8]henicosa-1(18),5,7,15(19),16,20-hexaene-9,14-dione is sourced from PubChem (CID 100997384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).