6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene

C20H12O — CID 37455

IUPAC6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
SMILESC1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2
InChIInChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H
InChIKeyOLLMQFHYRYHKTD-UHFFFAOYSA-N
MW268.30 g/mol
LogP4.90
Rot. Bonds

About 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene

6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene (PubChem CID 37455) has the molecular formula C20H12O and a molecular weight of 268.30 g/mol. Its IUPAC name is 6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene
PubChem CID37455
Molecular FormulaC20H12O
Molecular Weight268.30 g/mol
Exact Mass268.09
IUPAC Name6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
SMILESC1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2
InChIInChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H
InChIKeyOLLMQFHYRYHKTD-UHFFFAOYSA-N
XLogP4.90
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity482

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-(Naphthalen-2-yl)oxirane
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CID 108016
Dibenzo(def,mno)chrysene-6-methanol
CID 149704
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CID 27062
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CID 32736
Bis[bis(2-methylphenyl)methyl] ether
CID 4248814
9-Anthracenemethanol, acetate
CID 27876
1a,9b-Dihydrophenanthro(9,10-b)oxirene
CID 104975

Frequently Asked Questions

What is the IUPAC name of 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene?
The IUPAC name of 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene (CID 37455) is 6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene?
The canonical SMILES for 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene is C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2.
What is the InChIKey of 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene?
The InChIKey is OLLMQFHYRYHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H.
What are the key properties of 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene?
6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene has a molecular weight of 268.30 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene is sourced from PubChem (CID 37455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).