7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one

C31H40O4S — CID 166657630

IUPAC7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one
SMILESCC1C(C)(C)C1(CC(C)(C)C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C31H40O4S/c1-20-30(5,6)31(20,19-29(2,3)4)27(33)15-13-23(32)18-35-24-14-12-22-16-25(21-10-8-7-9-11-21)28(34)36-26(22)17-24/h7-12,14,16-17,20,22-23,26,32H,13,15,18-19H2,1-6H3
InChIKeyXMQYSKZROYHXMX-UHFFFAOYSA-N
MW508.72 g/mol
LogP6.61
Rot. Bonds9

About 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one

7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one (PubChem CID 166657630) has the molecular formula C31H40O4S and a molecular weight of 508.72 g/mol. Its IUPAC name is 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one.

Molecular Properties

Compound Name7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one
PubChem CID166657630
Molecular FormulaC31H40O4S
Molecular Weight508.72 g/mol
Exact Mass508.26
IUPAC Name7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one
SMILESCC1C(C)(C)C1(CC(C)(C)C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C31H40O4S/c1-20-30(5,6)31(20,19-29(2,3)4)27(33)15-13-23(32)18-35-24-14-12-22-16-25(21-10-8-7-9-11-21)28(34)36-26(22)17-24/h7-12,14,16-17,20,22-23,26,32H,13,15,18-19H2,1-6H3
InChIKeyXMQYSKZROYHXMX-UHFFFAOYSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The IUPAC name of 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one (CID 166657630) is 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one.
What is the SMILES notation for 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The canonical SMILES for 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one is CC1C(C)(C)C1(CC(C)(C)C)C(=O)CCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.
What is the InChIKey of 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The InChIKey is XMQYSKZROYHXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4S/c1-20-30(5,6)31(20,19-29(2,3)4)27(33)15-13-23(32)18-35-24-14-12-22-16-25(21-10-8-7-9-11-21)28(34)36-26(22)17-24/h7-12,14,16-17,20,22-23,26,32H,13,15,18-19H2,1-6H3.
What are the key properties of 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one has a molecular weight of 508.72 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one is sourced from PubChem (CID 166657630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).