(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C16H19BrO — CID 20808476

IUPAC(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1CC[C@H]2CC(c3ccc(Br)cc3)CC[C@@H]2C1
InChIInChI=1S/C16H19BrO/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,12-14H,1-2,5,8-10H2/t12?,13-,14+/m0/s1
InChIKeyBMQJVJBOGMMRKJ-KFTPUPIBSA-N
MW307.23 g/mol
LogP4.70
Rot. Bonds1

About (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 20808476) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID20808476
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1CC[C@H]2CC(c3ccc(Br)cc3)CC[C@@H]2C1
InChIInChI=1S/C16H19BrO/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,12-14H,1-2,5,8-10H2/t12?,13-,14+/m0/s1
InChIKeyBMQJVJBOGMMRKJ-KFTPUPIBSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 20808476) is (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is O=C1CC[C@H]2CC(c3ccc(Br)cc3)CC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is BMQJVJBOGMMRKJ-KFTPUPIBSA-N. The full InChI is InChI=1S/C16H19BrO/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,12-14H,1-2,5,8-10H2/t12?,13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
(4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 307.23 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-bromophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 20808476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).