(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene

C20H28 — CID 155520255

IUPAC(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene
SMILESCC1(C)CC[C@@H]2c3ccccc3C[C@]3(C)CCC[C@@H]1[C@H]23
InChIInChI=1S/C20H28/c1-19(2)12-10-16-15-8-5-4-7-14(15)13-20(3)11-6-9-17(19)18(16)20/h4-5,7-8,16-18H,6,9-13H2,1-3H3/t16-,17-,18+,20+/m1/s1
InChIKeyPRICXUFYDCXKRB-XSYGEPLQSA-N
MW268.44 g/mol
LogP5.57
Rot. Bonds

About (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene

(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene (PubChem CID 155520255) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene.

Molecular Properties

Compound Name(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene
PubChem CID155520255
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene
SMILESCC1(C)CC[C@@H]2c3ccccc3C[C@]3(C)CCC[C@@H]1[C@H]23
InChIInChI=1S/C20H28/c1-19(2)12-10-16-15-8-5-4-7-14(15)13-20(3)11-6-9-17(19)18(16)20/h4-5,7-8,16-18H,6,9-13H2,1-3H3/t16-,17-,18+,20+/m1/s1
InChIKeyPRICXUFYDCXKRB-XSYGEPLQSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene?
The IUPAC name of (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene (CID 155520255) is (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene.
What is the SMILES notation for (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene?
The canonical SMILES for (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene is CC1(C)CC[C@@H]2c3ccccc3C[C@]3(C)CCC[C@@H]1[C@H]23.
What is the InChIKey of (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene?
The InChIKey is PRICXUFYDCXKRB-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H28/c1-19(2)12-10-16-15-8-5-4-7-14(15)13-20(3)11-6-9-17(19)18(16)20/h4-5,7-8,16-18H,6,9-13H2,1-3H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene?
(3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene has a molecular weight of 268.44 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,11bS,11cR)-3,3,6a-trimethyl-2,3a,4,5,6,7,11b,11c-octahydro-1H-benzo[a]phenalene is sourced from PubChem (CID 155520255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).