[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate

C37H52O7 — CID 164735723

IUPAC[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)OCc1cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc1-2
InChIInChI=1S/C37H52O7/c1-4-7-10-13-16-19-35(38)42-29-22-23-30-31-26-34(44-37(40)21-18-15-12-9-6-3)33(24-28(31)27-41-32(30)25-29)43-36(39)20-17-14-11-8-5-2/h22-26H,4-21,27H2,1-3H3
InChIKeyGKRZUBHTWDUOQD-UHFFFAOYSA-N
MW608.82 g/mol
LogP10.04
Rot. Bonds21

About [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate

[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate (PubChem CID 164735723) has the molecular formula C37H52O7 and a molecular weight of 608.82 g/mol. Its IUPAC name is [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate.

Molecular Properties

Compound Name[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
PubChem CID164735723
Molecular FormulaC37H52O7
Molecular Weight608.82 g/mol
Exact Mass608.37
IUPAC Name[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)OCc1cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc1-2
InChIInChI=1S/C37H52O7/c1-4-7-10-13-16-19-35(38)42-29-22-23-30-31-26-34(44-37(40)21-18-15-12-9-6-3)33(24-28(31)27-41-32(30)25-29)43-36(39)20-17-14-11-8-5-2/h22-26H,4-21,27H2,1-3H3
InChIKeyGKRZUBHTWDUOQD-UHFFFAOYSA-N
XLogP10.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate
CID 100955628
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,4-dimethylphenyl) octanoate
CID 91711444
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613

Frequently Asked Questions

What is the IUPAC name of [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate?
The IUPAC name of [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate (CID 164735723) is [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate.
What is the SMILES notation for [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate?
The canonical SMILES for [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate is CCCCCCCC(=O)Oc1ccc2c(c1)OCc1cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc1-2.
What is the InChIKey of [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate?
The InChIKey is GKRZUBHTWDUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O7/c1-4-7-10-13-16-19-35(38)42-29-22-23-30-31-26-34(44-37(40)21-18-15-12-9-6-3)33(24-28(31)27-41-32(30)25-29)43-36(39)20-17-14-11-8-5-2/h22-26H,4-21,27H2,1-3H3.
What are the key properties of [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate?
[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate has a molecular weight of 608.82 g/mol, XLogP of 10.04, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate is sourced from PubChem (CID 164735723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).