[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

C22H30O6 — CID 2751798

IUPAC[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C22H30O6/c1-10(2)12-15(24)13-14(17(26)16(12)25)22(6)9-7-8-21(4,5)20(22)18(27)19(13)28-11(3)23/h10,18-20,24,27H,7-9H2,1-6H3/t18-,19+,20+,22-/m1/s1
InChIKeyWCDDPFWRAAXYDG-FCIYXJNOSA-N
MW390.48 g/mol
LogP3.04
Rot. Bonds2

About [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (PubChem CID 2751798) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID2751798
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C22H30O6/c1-10(2)12-15(24)13-14(17(26)16(12)25)22(6)9-7-8-21(4,5)20(22)18(27)19(13)28-11(3)23/h10,18-20,24,27H,7-9H2,1-6H3/t18-,19+,20+,22-/m1/s1
InChIKeyWCDDPFWRAAXYDG-FCIYXJNOSA-N
XLogP3.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (CID 2751798) is [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O.
What is the InChIKey of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The InChIKey is WCDDPFWRAAXYDG-FCIYXJNOSA-N. The full InChI is InChI=1S/C22H30O6/c1-10(2)12-15(24)13-14(17(26)16(12)25)22(6)9-7-8-21(4,5)20(22)18(27)19(13)28-11(3)23/h10,18-20,24,27H,7-9H2,1-6H3/t18-,19+,20+,22-/m1/s1.
What are the key properties of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 2751798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).