(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

C18H24O3 — CID 10613356

IUPAC(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C18H24O3/c1-17(2)8-5-9-18(3)14(17)7-6-11-15(18)12(19)10-13(21-4)16(11)20/h10,14H,5-9H2,1-4H3/t14-,18-/m0/s1
InChIKeyFQDCBPCGOVUCFH-KSSFIOAISA-N
MW288.39 g/mol
LogP3.59
Rot. Bonds1

About (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (PubChem CID 10613356) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID10613356
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C18H24O3/c1-17(2)8-5-9-18(3)14(17)7-6-11-15(18)12(19)10-13(21-4)16(11)20/h10,14H,5-9H2,1-4H3/t14-,18-/m0/s1
InChIKeyFQDCBPCGOVUCFH-KSSFIOAISA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (CID 10613356) is (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The InChIKey is FQDCBPCGOVUCFH-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24O3/c1-17(2)8-5-9-18(3)14(17)7-6-11-15(18)12(19)10-13(21-4)16(11)20/h10,14H,5-9H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione has a molecular weight of 288.39 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 10613356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).