(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene

C24H42O — CID 130370629

IUPAC(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene
SMILESCC(C)CCCC(C)C1CC[C@@H]2C1CCC1C3CCOC[C@@H]3CCC12
InChIInChI=1S/C24H42O/c1-16(2)5-4-6-17(3)19-9-10-24-21(19)11-12-22-20-13-14-25-15-18(20)7-8-23(22)24/h16-24H,4-15H2,1-3H3/t17?,18-,19?,20?,21?,22?,23?,24+/m0/s1
InChIKeyVFAHHPWFCSSKAZ-NVISUKTRSA-N
MW346.60 g/mol
LogP6.56
Rot. Bonds5

About (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene

(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene (PubChem CID 130370629) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene.

Molecular Properties

Compound Name(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene
PubChem CID130370629
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene
SMILESCC(C)CCCC(C)C1CC[C@@H]2C1CCC1C3CCOC[C@@H]3CCC12
InChIInChI=1S/C24H42O/c1-16(2)5-4-6-17(3)19-9-10-24-21(19)11-12-22-20-13-14-25-15-18(20)7-8-23(22)24/h16-24H,4-15H2,1-3H3/t17?,18-,19?,20?,21?,22?,23?,24+/m0/s1
InChIKeyVFAHHPWFCSSKAZ-NVISUKTRSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene?
The IUPAC name of (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene (CID 130370629) is (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene.
What is the SMILES notation for (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene?
The canonical SMILES for (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene is CC(C)CCCC(C)C1CC[C@@H]2C1CCC1C3CCOC[C@@H]3CCC12.
What is the InChIKey of (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene?
The InChIKey is VFAHHPWFCSSKAZ-NVISUKTRSA-N. The full InChI is InChI=1S/C24H42O/c1-16(2)5-4-6-17(3)19-9-10-24-21(19)11-12-22-20-13-14-25-15-18(20)7-8-23(22)24/h16-24H,4-15H2,1-3H3/t17?,18-,19?,20?,21?,22?,23?,24+/m0/s1.
What are the key properties of (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene?
(3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene has a molecular weight of 346.60 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR)-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9a,9b,10,11,11a-hexadecahydroindeno[5,4-f]isochromene is sourced from PubChem (CID 130370629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).