(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione

C23H30O4 — CID 132606992

IUPAC(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione
SMILESC=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@]12C)C(=O)C=C(OCC)C4=O
InChIInChI=1S/C23H30O4/c1-6-26-17-12-16(24)20-15(19(17)25)13-22(4)18-9-7-8-14(2)21(18,3)10-11-23(22,5)27-20/h12,18H,2,6-11,13H2,1,3-5H3/t18-,21-,22+,23-/m1/s1
InChIKeyXPRVRVUIXOHXOT-TWHAJKEOSA-N
MW370.49 g/mol
LogP4.65
Rot. Bonds2

About (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione

(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione (PubChem CID 132606992) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione.

Molecular Properties

Compound Name(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione
PubChem CID132606992
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione
SMILESC=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@]12C)C(=O)C=C(OCC)C4=O
InChIInChI=1S/C23H30O4/c1-6-26-17-12-16(24)20-15(19(17)25)13-22(4)18-9-7-8-14(2)21(18,3)10-11-23(22,5)27-20/h12,18H,2,6-11,13H2,1,3-5H3/t18-,21-,22+,23-/m1/s1
InChIKeyXPRVRVUIXOHXOT-TWHAJKEOSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione?
The IUPAC name of (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione (CID 132606992) is (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione.
What is the SMILES notation for (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione?
The canonical SMILES for (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione is C=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@]12C)C(=O)C=C(OCC)C4=O.
What is the InChIKey of (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione?
The InChIKey is XPRVRVUIXOHXOT-TWHAJKEOSA-N. The full InChI is InChI=1S/C23H30O4/c1-6-26-17-12-16(24)20-15(19(17)25)13-22(4)18-9-7-8-14(2)21(18,3)10-11-23(22,5)27-20/h12,18H,2,6-11,13H2,1,3-5H3/t18-,21-,22+,23-/m1/s1.
What are the key properties of (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione?
(4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione has a molecular weight of 370.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,12aS,12bR)-10-ethoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,12,12b-hexahydro-1H-benzo[a]xanthene-8,11-dione is sourced from PubChem (CID 132606992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).