2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C130H224N2O4S2 — CID 158153758

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC1CCC2CCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1
InChIInChI=1S/C10H12.C10H8.2C9H11N.2C9H10O.2C9H10S.C9H16.C7H6O2.20C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,5-6H,3-4,7-8H2;1-8H;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;8-9H,1-7H2;1-4H,5H2;20*1-2H3
InChIKeyFVKYMZBXAJLNAH-UHFFFAOYSA-N
MW1943.37 g/mol
LogP42.67
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158153758) has the molecular formula C130H224N2O4S2 and a molecular weight of 1943.37 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID158153758
Molecular FormulaC130H224N2O4S2
Molecular Weight1943.37 g/mol
Exact Mass1941.68
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC1CCC2CCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1
InChIInChI=1S/C10H12.C10H8.2C9H11N.2C9H10O.2C9H10S.C9H16.C7H6O2.20C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,5-6H,3-4,7-8H2;1-8H;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;8-9H,1-7H2;1-4H,5H2;20*1-2H3
InChIKeyFVKYMZBXAJLNAH-UHFFFAOYSA-N
XLogP42.67
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001943.37
LogP ≤ 542.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158153758) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C1CCC2CCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is FVKYMZBXAJLNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C10H8.2C9H11N.2C9H10O.2C9H10S.C9H16.C7H6O2.20C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,5-6H,3-4,7-8H2;1-8H;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;8-9H,1-7H2;1-4H,5H2;20*1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 1943.37 g/mol, XLogP of 42.67, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,3-benzodioxole;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158153758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).