(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate

C20H20O6 — CID 11810420

IUPAC(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)ccc(OC(C)=O)c2c2c1CCCC2
InChIInChI=1S/C20H20O6/c1-11(21)24-17-8-9-18(25-12(2)22)20-15-7-5-4-6-14(15)19(10-16(17)20)26-13(3)23/h8-10H,4-7H2,1-3H3
InChIKeyNAHVGIACJBNBIO-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.49
Rot. Bonds3

About (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate

(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate (PubChem CID 11810420) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate.

Molecular Properties

Compound Name(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate
PubChem CID11810420
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)ccc(OC(C)=O)c2c2c1CCCC2
InChIInChI=1S/C20H20O6/c1-11(21)24-17-8-9-18(25-12(2)22)20-15-7-5-4-6-14(15)19(10-16(17)20)26-13(3)23/h8-10H,4-7H2,1-3H3
InChIKeyNAHVGIACJBNBIO-UHFFFAOYSA-N
XLogP3.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
methyl 4,5-diacetyloxy-8-methoxy-2,3-dihydro-1H-cyclopenta[b]naphthalene-9-carboxylate
CID 15715590
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate
CID 156785919
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
(3,4-dimethyl-6-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl) acetate
CID 23629035
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate
CID 58636069
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(4-formylnaphthalen-1-yl) acetate
CID 15584813
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866

Frequently Asked Questions

What is the IUPAC name of (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate?
The IUPAC name of (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate (CID 11810420) is (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate.
What is the SMILES notation for (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate?
The canonical SMILES for (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate is CC(=O)Oc1cc2c(OC(C)=O)ccc(OC(C)=O)c2c2c1CCCC2.
What is the InChIKey of (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate?
The InChIKey is NAHVGIACJBNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-11(21)24-17-8-9-18(25-12(2)22)20-15-7-5-4-6-14(15)19(10-16(17)20)26-13(3)23/h8-10H,4-7H2,1-3H3.
What are the key properties of (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate?
(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate has a molecular weight of 356.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate is sourced from PubChem (CID 11810420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).