[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate

C24H30O10 — CID 85089588

IUPAC[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CC(OC(C)=O)CC12C
InChIInChI=1S/C24H30O10/c1-10(26)33-9-12(8-25)14-17(28)15-16(20(31)18(14)29)24(5)7-13(34-11(2)27)6-23(3,4)22(24)21(32)19(15)30/h12-13,25,28-29,31-32H,6-9H2,1-5H3
InChIKeyBLLJRCSMXYBSCC-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.46
Rot. Bonds5

About [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate

[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate (PubChem CID 85089588) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate
PubChem CID85089588
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CC(OC(C)=O)CC12C
InChIInChI=1S/C24H30O10/c1-10(26)33-9-12(8-25)14-17(28)15-16(20(31)18(14)29)24(5)7-13(34-11(2)27)6-23(3,4)22(24)21(32)19(15)30/h12-13,25,28-29,31-32H,6-9H2,1-5H3
InChIKeyBLLJRCSMXYBSCC-UHFFFAOYSA-N
XLogP2.46
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate?
The IUPAC name of [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate (CID 85089588) is [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate.
What is the SMILES notation for [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate?
The canonical SMILES for [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate is CC(=O)OCC(CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CC(OC(C)=O)CC12C.
What is the InChIKey of [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate?
The InChIKey is BLLJRCSMXYBSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O10/c1-10(26)33-9-12(8-25)14-17(28)15-16(20(31)18(14)29)24(5)7-13(34-11(2)27)6-23(3,4)22(24)21(32)19(15)30/h12-13,25,28-29,31-32H,6-9H2,1-5H3.
What are the key properties of [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate?
[2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate has a molecular weight of 478.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-acetyloxy-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)-3-hydroxypropyl] acetate is sourced from PubChem (CID 85089588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).