(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one

C38H45O8P — CID 161110082

IUPAC(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESC=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OOCc1ccccc1)CCc1ccccc1.COP(=O)(CC(=O)CCc1ccccc1)OC
InChIInChI=1S/C26H28O4.C12H17O4P/c1-19(12-14-20-8-4-2-5-9-20)13-15-22-23-16-26(27)29-24(23)17-25(22)30-28-18-21-10-6-3-7-11-21;1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h2-11,13,15,22-25H,1,12,14,16-18H2;3-7H,8-10H2,1-2H3/b15-13+;/t22-,23-,24+,25-;/m1./s1
InChIKeyUJOODZQQMHOYCD-OMDASQEMSA-N
MW660.74 g/mol
LogP7.87
Rot. Bonds16

About (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one

(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one (PubChem CID 161110082) has the molecular formula C38H45O8P and a molecular weight of 660.74 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one
PubChem CID161110082
Molecular FormulaC38H45O8P
Molecular Weight660.74 g/mol
Exact Mass660.29
IUPAC Name(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESC=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OOCc1ccccc1)CCc1ccccc1.COP(=O)(CC(=O)CCc1ccccc1)OC
InChIInChI=1S/C26H28O4.C12H17O4P/c1-19(12-14-20-8-4-2-5-9-20)13-15-22-23-16-26(27)29-24(23)17-25(22)30-28-18-21-10-6-3-7-11-21;1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h2-11,13,15,22-25H,1,12,14,16-18H2;3-7H,8-10H2,1-2H3/b15-13+;/t22-,23-,24+,25-;/m1./s1
InChIKeyUJOODZQQMHOYCD-OMDASQEMSA-N
XLogP7.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one with MolForge

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Related Compounds

CID 88863989
CID 88863989
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653964
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91401543
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
CID 90734909
CID 90734909
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 57252394
[4-[(1E)-9-methyl-3-oxodeca-1,8-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672803
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57272674

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one (CID 161110082) is (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one is C=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OOCc1ccccc1)CCc1ccccc1.COP(=O)(CC(=O)CCc1ccccc1)OC.
What is the InChIKey of (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The InChIKey is UJOODZQQMHOYCD-OMDASQEMSA-N. The full InChI is InChI=1S/C26H28O4.C12H17O4P/c1-19(12-14-20-8-4-2-5-9-20)13-15-22-23-16-26(27)29-24(23)17-25(22)30-28-18-21-10-6-3-7-11-21;1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h2-11,13,15,22-25H,1,12,14,16-18H2;3-7H,8-10H2,1-2H3/b15-13+;/t22-,23-,24+,25-;/m1./s1.
What are the key properties of (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one?
(3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one has a molecular weight of 660.74 g/mol, XLogP of 7.87, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-benzylperoxy-4-[(E)-3-methylidene-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;1-dimethoxyphosphoryl-4-phenylbutan-2-one is sourced from PubChem (CID 161110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).