(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate

C40H65NO3S — CID 21433929

IUPAC(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
SMILESCCCCCCCCCCCCC(C)c1cc(OC(=O)CCCCCCCN2CCSCC2)c2c(c1)OC(C)(C)C1=C2CCC1
InChIInChI=1S/C40H65NO3S/c1-5-6-7-8-9-10-11-12-14-17-21-32(2)33-30-36(39-34-22-20-23-35(34)40(3,4)44-37(39)31-33)43-38(42)24-18-15-13-16-19-25-41-26-28-45-29-27-41/h30-32H,5-29H2,1-4H3
InChIKeyYSXFWHAOFSOQAK-UHFFFAOYSA-N
MW640.03 g/mol
LogP11.50
Rot. Bonds21

About (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate

(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate (PubChem CID 21433929) has the molecular formula C40H65NO3S and a molecular weight of 640.03 g/mol. Its IUPAC name is (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate.

Molecular Properties

Compound Name(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
PubChem CID21433929
Molecular FormulaC40H65NO3S
Molecular Weight640.03 g/mol
Exact Mass639.47
IUPAC Name(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
SMILESCCCCCCCCCCCCC(C)c1cc(OC(=O)CCCCCCCN2CCSCC2)c2c(c1)OC(C)(C)C1=C2CCC1
InChIInChI=1S/C40H65NO3S/c1-5-6-7-8-9-10-11-12-14-17-21-32(2)33-30-36(39-34-22-20-23-35(34)40(3,4)44-37(39)31-33)43-38(42)24-18-15-13-16-19-25-41-26-28-45-29-27-41/h30-32H,5-29H2,1-4H3
InChIKeyYSXFWHAOFSOQAK-UHFFFAOYSA-N
XLogP11.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.03
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
CID 21433921
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21409756
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate
CID 21433914
[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate
CID 76957071
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
CID 76965071
[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21499410
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride
CID 21433905
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
CID 21433910
[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate
CID 54035541
1-(4-cyclopropylpiperazin-1-yl)-2-[[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl]oxy]ethanone
CID 6618237
[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate
CID 88822071
7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
CID 21433925

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The IUPAC name of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate (CID 21433929) is (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate.
What is the SMILES notation for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The canonical SMILES for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate is CCCCCCCCCCCCC(C)c1cc(OC(=O)CCCCCCCN2CCSCC2)c2c(c1)OC(C)(C)C1=C2CCC1.
What is the InChIKey of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The InChIKey is YSXFWHAOFSOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65NO3S/c1-5-6-7-8-9-10-11-12-14-17-21-32(2)33-30-36(39-34-22-20-23-35(34)40(3,4)44-37(39)31-33)43-38(42)24-18-15-13-16-19-25-41-26-28-45-29-27-41/h30-32H,5-29H2,1-4H3.
What are the key properties of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate has a molecular weight of 640.03 g/mol, XLogP of 11.50, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate is sourced from PubChem (CID 21433929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).