2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene

C17H18 — CID 101026893

IUPAC2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cc2c1)CCCC4CCC3
InChIInChI=1S/C17H18/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-2,5,9,11-12H,3-4,6-8,10H2
InChIKeyVVAUMNANNLMSAY-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.60
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene

2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene (PubChem CID 101026893) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
PubChem CID101026893
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cc2c1)CCCC4CCC3
InChIInChI=1S/C17H18/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-2,5,9,11-12H,3-4,6-8,10H2
InChIKeyVVAUMNANNLMSAY-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene with MolForge

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Related Compounds

(5S,8R)-octacyclo[22.7.1.14,31.19,13.112,20.05,8.014,19.025,30]pentatriaconta-1(31),2,4(33),9(35),10,12,14,16,18,20(34),24(32),25,27,29-tetradecaene
CID 15440444
2,3-dihydro-1H-benzo[a]phenalene
CID 6427872
1,2,3,3a,4,5-hexahydroperylene
CID 18755049
3-cyclopentylphenanthrene
CID 173264329
9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one
CID 146636721
methane;1,2,3,4-tetrahydroanthracene
CID 158805495
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
23,24-dimethoxypentacyclo[13.7.1.14,12.05,10.017,22]tetracosa-1(23),4(24),5,7,9,11,15,17,19,21-decaene
CID 102091436
8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
CID 59217486
4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
CID 156676969
1-cyclopentyl-3-methylnaphthalene
CID 153311987
6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 172537235

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene (CID 101026893) is 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene is c1ccc2c3c4c(cc2c1)CCCC4CCC3.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene?
The InChIKey is VVAUMNANNLMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-2,5,9,11-12H,3-4,6-8,10H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene?
2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene has a molecular weight of 222.33 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene is sourced from PubChem (CID 101026893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).