bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium

C38H48O8Ti — CID 11456643

IUPACbis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.[Ti]
InChIInChI=1S/2C16H16O3.2C3H8O.Ti/c2*1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9;2*1-3(2)4;/h2*3-6,11,17H,7-8H2,1-2H3;2*3-4H,1-2H3;/t2*11-,16-;;;/m11.../s1
InChIKeyJWMYQSWIQHTLEW-NXLFFJQNSA-N
MW680.66 g/mol
LogP7.04
Rot. Bonds

About bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium

bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium (PubChem CID 11456643) has the molecular formula C38H48O8Ti and a molecular weight of 680.66 g/mol. Its IUPAC name is bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
PubChem CID11456643
Molecular FormulaC38H48O8Ti
Molecular Weight680.66 g/mol
Exact Mass680.28
IUPAC Namebis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.[Ti]
InChIInChI=1S/2C16H16O3.2C3H8O.Ti/c2*1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9;2*1-3(2)4;/h2*3-6,11,17H,7-8H2,1-2H3;2*3-4H,1-2H3;/t2*11-,16-;;;/m11.../s1
InChIKeyJWMYQSWIQHTLEW-NXLFFJQNSA-N
XLogP7.04
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.66
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium?
The IUPAC name of bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium (CID 11456643) is bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium.
What is the SMILES notation for bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium?
The canonical SMILES for bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.[Ti].
What is the InChIKey of bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium?
The InChIKey is JWMYQSWIQHTLEW-NXLFFJQNSA-N. The full InChI is InChI=1S/2C16H16O3.2C3H8O.Ti/c2*1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9;2*1-3(2)4;/h2*3-6,11,17H,7-8H2,1-2H3;2*3-4H,1-2H3;/t2*11-,16-;;;/m11.../s1.
What are the key properties of bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium?
bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium has a molecular weight of 680.66 g/mol, XLogP of 7.04, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium is sourced from PubChem (CID 11456643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).