[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate

C18H22O4 — CID 11449504

IUPAC[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
SMILESCC(=O)OC1C/C=C\CC(OC(C)=O)Cc2ccccc2C1
InChIInChI=1S/C18H22O4/c1-13(19)21-17-9-5-6-10-18(22-14(2)20)12-16-8-4-3-7-15(16)11-17/h3-8,17-18H,9-12H2,1-2H3/b6-5-
InChIKeyGRQSHJCIOXYCEQ-WAYWQWQTSA-N
MW302.37 g/mol
LogP2.98
Rot. Bonds2

About [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate

[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate (PubChem CID 11449504) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate.

Molecular Properties

Compound Name[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
PubChem CID11449504
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
SMILESCC(=O)OC1C/C=C\CC(OC(C)=O)Cc2ccccc2C1
InChIInChI=1S/C18H22O4/c1-13(19)21-17-9-5-6-10-18(22-14(2)20)12-16-8-4-3-7-15(16)11-17/h3-8,17-18H,9-12H2,1-2H3/b6-5-
InChIKeyGRQSHJCIOXYCEQ-WAYWQWQTSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174458357
(E)-3-(2,3-dihydro-1H-inden-2-yloxy)pent-3-en-2-one
CID 145479052
(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 72636863
acetyloxy-(3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl)mercury
CID 16683715
2,3-dihydro-1H-inden-2-yl (E)-2-ethylbut-2-enoate
CID 174350360
acetyl(2,3-dihydro-1H-inden-2-yloxy)phosphinic acid
CID 118298805
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
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[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl] acetate
CID 12616569
2,3-dihydro-1H-inden-2-yl prop-2-enoate;rhodium
CID 163826036
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551

Frequently Asked Questions

What is the IUPAC name of [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate?
The IUPAC name of [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate (CID 11449504) is [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate.
What is the SMILES notation for [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate?
The canonical SMILES for [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate is CC(=O)OC1C/C=C\CC(OC(C)=O)Cc2ccccc2C1.
What is the InChIKey of [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate?
The InChIKey is GRQSHJCIOXYCEQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H22O4/c1-13(19)21-17-9-5-6-10-18(22-14(2)20)12-16-8-4-3-7-15(16)11-17/h3-8,17-18H,9-12H2,1-2H3/b6-5-.
What are the key properties of [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate?
[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate is sourced from PubChem (CID 11449504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).