1a,9c-Dihydrophenanthro(3,4-b)oxirene

C14H10O — CID 148324

IUPAC14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
SMILESC1=CC=C2C(=C1)C=CC3=C2C4C(O4)C=C3
InChIInChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H
InChIKeySHJAOFFXDWCMOC-UHFFFAOYSA-N
MW194.23 g/mol
LogP3.00
Rot. Bonds

About 1a,9c-Dihydrophenanthro(3,4-b)oxirene

1a,9c-Dihydrophenanthro(3,4-b)oxirene (PubChem CID 148324) has the molecular formula C14H10O and a molecular weight of 194.23 g/mol. Its IUPAC name is 14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene.

Molecular Properties

Compound Name1a,9c-Dihydrophenanthro(3,4-b)oxirene
PubChem CID148324
Molecular FormulaC14H10O
Molecular Weight194.23 g/mol
Exact Mass194.07
IUPAC Name14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
SMILESC1=CC=C2C(=C1)C=CC3=C2C4C(O4)C=C3
InChIInChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H
InChIKeySHJAOFFXDWCMOC-UHFFFAOYSA-N
XLogP3.00
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity296

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Benzo(a)pyrene 4,5-epoxide
CID 37786
Naphthalene 1,2-oxide
CID 108063
2-(Naphthalen-2-yl)oxirane
CID 30333
6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene
CID 37455
cis-Stilbene oxide
CID 98511
1-Naphthylmethyl methyl ether
CID 22195
trans-Stilbene oxide
CID 91504
8b,9a-Dihydropyreno(4,5-b)oxirene
CID 108016
(R,R)-Stilbene oxide
CID 185583
1a,11b-Dihydrochryseno(5,6-b)oxirene
CID 27062
(2R)-2-naphthalen-1-yl-2,3-dihydropyran-6-one
CID 44570283
(2R)-2-(2-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570285

Frequently Asked Questions

What is the IUPAC name of 1a,9c-Dihydrophenanthro(3,4-b)oxirene?
The IUPAC name of 1a,9c-Dihydrophenanthro(3,4-b)oxirene (CID 148324) is 14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene.
What is the SMILES notation for 1a,9c-Dihydrophenanthro(3,4-b)oxirene?
The canonical SMILES for 1a,9c-Dihydrophenanthro(3,4-b)oxirene is C1=CC=C2C(=C1)C=CC3=C2C4C(O4)C=C3.
What is the InChIKey of 1a,9c-Dihydrophenanthro(3,4-b)oxirene?
The InChIKey is SHJAOFFXDWCMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H.
What are the key properties of 1a,9c-Dihydrophenanthro(3,4-b)oxirene?
1a,9c-Dihydrophenanthro(3,4-b)oxirene has a molecular weight of 194.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,9c-Dihydrophenanthro(3,4-b)oxirene is sourced from PubChem (CID 148324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).