(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one

C15H21BrO2 — CID 57333897

IUPAC(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one
SMILESC=C(Br)C[C@]12CCC(=O)C=C1O[C@H](C(C)C)CC2
InChIInChI=1S/C15H21BrO2/c1-10(2)13-5-7-15(9-11(3)16)6-4-12(17)8-14(15)18-13/h8,10,13H,3-7,9H2,1-2H3/t13-,15+/m0/s1
InChIKeyNTPJYJMZMHPCHF-DZGCQCFKSA-N
MW313.24 g/mol
LogP4.35
Rot. Bonds3

About (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one

(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one (PubChem CID 57333897) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one
PubChem CID57333897
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one
SMILESC=C(Br)C[C@]12CCC(=O)C=C1O[C@H](C(C)C)CC2
InChIInChI=1S/C15H21BrO2/c1-10(2)13-5-7-15(9-11(3)16)6-4-12(17)8-14(15)18-13/h8,10,13H,3-7,9H2,1-2H3/t13-,15+/m0/s1
InChIKeyNTPJYJMZMHPCHF-DZGCQCFKSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one?
The IUPAC name of (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one (CID 57333897) is (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one?
The canonical SMILES for (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one is C=C(Br)C[C@]12CCC(=O)C=C1O[C@H](C(C)C)CC2.
What is the InChIKey of (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one?
The InChIKey is NTPJYJMZMHPCHF-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-10(2)13-5-7-15(9-11(3)16)6-4-12(17)8-14(15)18-13/h8,10,13H,3-7,9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one?
(2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one has a molecular weight of 313.24 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-4a-(2-bromoprop-2-enyl)-2-propan-2-yl-3,4,5,6-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 57333897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).