(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one

C30H27NO8 — CID 53252697

IUPAC(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H27NO8/c1-36-21-9-3-18(4-10-21)5-13-24(32)29-25(33)16-23(19-6-11-22(37-2)12-7-19)30(31(34)35)28(29)20-8-14-26-27(15-20)39-17-38-26/h3-15,23,28-30H,16-17H2,1-2H3/b13-5+/t23-,28+,29?,30+/m1/s1
InChIKeyOHPGEWAFOIRVPU-KPAOSYIDSA-N
MW529.55 g/mol
LogP4.82
Rot. Bonds8

About (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one

(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one (PubChem CID 53252697) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
PubChem CID53252697
Molecular FormulaC30H27NO8
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H27NO8/c1-36-21-9-3-18(4-10-21)5-13-24(32)29-25(33)16-23(19-6-11-22(37-2)12-7-19)30(31(34)35)28(29)20-8-14-26-27(15-20)39-17-38-26/h3-15,23,28-30H,16-17H2,1-2H3/b13-5+/t23-,28+,29?,30+/m1/s1
InChIKeyOHPGEWAFOIRVPU-KPAOSYIDSA-N
XLogP4.82
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one?
The IUPAC name of (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one (CID 53252697) is (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one.
What is the SMILES notation for (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one?
The canonical SMILES for (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one is COc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one?
The InChIKey is OHPGEWAFOIRVPU-KPAOSYIDSA-N. The full InChI is InChI=1S/C30H27NO8/c1-36-21-9-3-18(4-10-21)5-13-24(32)29-25(33)16-23(19-6-11-22(37-2)12-7-19)30(31(34)35)28(29)20-8-14-26-27(15-20)39-17-38-26/h3-15,23,28-30H,16-17H2,1-2H3/b13-5+/t23-,28+,29?,30+/m1/s1.
What are the key properties of (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one?
(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one has a molecular weight of 529.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one is sourced from PubChem (CID 53252697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).