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

C22H30O4 — CID 162992603

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H30O4/c1-12(2)16-18(24)14-8-9-15-21(4,5)10-7-11-22(15,6)17(14)19(25)20(16)26-13(3)23/h12,15H,7-11H2,1-6H3/t15-,22-/m0/s1
InChIKeyWXCUSCLWSDZRGZ-NYHFZMIOSA-N
MW358.48 g/mol
LogP4.53
Rot. Bonds2

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

[(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate (PubChem CID 162992603) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
PubChem CID162992603
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H30O4/c1-12(2)16-18(24)14-8-9-15-21(4,5)10-7-11-22(15,6)17(14)19(25)20(16)26-13(3)23/h12,15H,7-11H2,1-6H3/t15-,22-/m0/s1
InChIKeyWXCUSCLWSDZRGZ-NYHFZMIOSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate (CID 162992603) is [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate is CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The InChIKey is WXCUSCLWSDZRGZ-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H30O4/c1-12(2)16-18(24)14-8-9-15-21(4,5)10-7-11-22(15,6)17(14)19(25)20(16)26-13(3)23/h12,15H,7-11H2,1-6H3/t15-,22-/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
[(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate is sourced from PubChem (CID 162992603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).