dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate

C34H34O10 — CID 102009207

IUPACdimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
SMILESCOC(=O)C1=C2C=CC(C(C)C)=CC=C2[C@@](C(=O)OC)([C@]2(C(=O)OC)C(=O)C(C(=O)OC)=C3C=CC(C(C)C)=CC=C32)C1=O
InChIInChI=1S/C34H34O10/c1-17(2)19-9-13-21-23(15-11-19)33(31(39)43-7,27(35)25(21)29(37)41-5)34(32(40)44-8)24-16-12-20(18(3)4)10-14-22(24)26(28(34)36)30(38)42-6/h9-18H,1-8H3/t33-,34+
InChIKeyNWSZRAPZMPPPRX-AQOUDTPCSA-N
MW602.64 g/mol
LogP3.57
Rot. Bonds7

About dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate

dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate (PubChem CID 102009207) has the molecular formula C34H34O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
PubChem CID102009207
Molecular FormulaC34H34O10
Molecular Weight602.64 g/mol
Exact Mass602.22
IUPAC Namedimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
SMILESCOC(=O)C1=C2C=CC(C(C)C)=CC=C2[C@@](C(=O)OC)([C@]2(C(=O)OC)C(=O)C(C(=O)OC)=C3C=CC(C(C)C)=CC=C32)C1=O
InChIInChI=1S/C34H34O10/c1-17(2)19-9-13-21-23(15-11-19)33(31(39)43-7,27(35)25(21)29(37)41-5)34(32(40)44-8)24-16-12-20(18(3)4)10-14-22(24)26(28(34)36)30(38)42-6/h9-18H,1-8H3/t33-,34+
InChIKeyNWSZRAPZMPPPRX-AQOUDTPCSA-N
XLogP3.57
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate (CID 102009207) is dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate is COC(=O)C1=C2C=CC(C(C)C)=CC=C2[C@@](C(=O)OC)([C@]2(C(=O)OC)C(=O)C(C(=O)OC)=C3C=CC(C(C)C)=CC=C32)C1=O.
What is the InChIKey of dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate?
The InChIKey is NWSZRAPZMPPPRX-AQOUDTPCSA-N. The full InChI is InChI=1S/C34H34O10/c1-17(2)19-9-13-21-23(15-11-19)33(31(39)43-7,27(35)25(21)29(37)41-5)34(32(40)44-8)24-16-12-20(18(3)4)10-14-22(24)26(28(34)36)30(38)42-6/h9-18H,1-8H3/t33-,34+.
What are the key properties of dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate?
dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate has a molecular weight of 602.64 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R)-1-[(1S)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate is sourced from PubChem (CID 102009207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).