(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione

C33H42O8 — CID 177452391

IUPAC(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
SMILESCC(C)=CC[C@]12C[C@@]3(C)OO[C@H](C(C)(C)OO)C[C@@H]3C[C@](CC=C(C)C)(C(=O)/C(=C(/O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C33H42O8/c1-20(2)13-15-32-18-23-17-24(30(5,6)40-38)39-41-31(23,7)19-33(29(32)37,16-14-21(3)4)28(36)25(27(32)35)26(34)22-11-9-8-10-12-22/h8-14,23-24,34,38H,15-19H2,1-7H3/b26-25-/t23-,24+,31-,32-,33+/m1/s1
InChIKeyWLCKIZPEOPTGHF-YUDIIFCISA-N
MW566.69 g/mol
LogP6.52
Rot. Bonds7

About (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione

(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione (PubChem CID 177452391) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione.

Molecular Properties

Compound Name(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
PubChem CID177452391
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
SMILESCC(C)=CC[C@]12C[C@@]3(C)OO[C@H](C(C)(C)OO)C[C@@H]3C[C@](CC=C(C)C)(C(=O)/C(=C(/O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C33H42O8/c1-20(2)13-15-32-18-23-17-24(30(5,6)40-38)39-41-31(23,7)19-33(29(32)37,16-14-21(3)4)28(36)25(27(32)35)26(34)22-11-9-8-10-12-22/h8-14,23-24,34,38H,15-19H2,1-7H3/b26-25-/t23-,24+,31-,32-,33+/m1/s1
InChIKeyWLCKIZPEOPTGHF-YUDIIFCISA-N
XLogP6.52
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione with MolForge

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Related Compounds

(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
(1R,2R,4R,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione
CID 163058943
11-benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione
CID 75104364
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559
(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione
CID 54672448
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102283767
1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodecane-7,12-dione
CID 163104219
(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 134928493
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 11149419
(1S,3R,4R,6S,8R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-trione
CID 162860764

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione?
The IUPAC name of (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione (CID 177452391) is (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione.
What is the SMILES notation for (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione?
The canonical SMILES for (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione is CC(C)=CC[C@]12C[C@@]3(C)OO[C@H](C(C)(C)OO)C[C@@H]3C[C@](CC=C(C)C)(C(=O)/C(=C(/O)c3ccccc3)C1=O)C2=O.
What is the InChIKey of (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione?
The InChIKey is WLCKIZPEOPTGHF-YUDIIFCISA-N. The full InChI is InChI=1S/C33H42O8/c1-20(2)13-15-32-18-23-17-24(30(5,6)40-38)39-41-31(23,7)19-33(29(32)37,16-14-21(3)4)28(36)25(27(32)35)26(34)22-11-9-8-10-12-22/h8-14,23-24,34,38H,15-19H2,1-7H3/b26-25-/t23-,24+,31-,32-,33+/m1/s1.
What are the key properties of (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione?
(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione has a molecular weight of 566.69 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione is sourced from PubChem (CID 177452391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).