(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one

C14H13BrO3 — CID 101434991

IUPAC(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)c1ccc2ccccc2c1Br
InChIInChI=1S/C14H13BrO3/c1-8(16)13(17)14(18)11-7-6-9-4-2-3-5-10(9)12(11)15/h2-7,13-14,17-18H,1H3/t13-,14-/m0/s1
InChIKeyDNYHDTPJQRKIAV-KBPBESRZSA-N
MW309.16 g/mol
LogP2.59
Rot. Bonds3

About (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one

(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one (PubChem CID 101434991) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one
PubChem CID101434991
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)c1ccc2ccccc2c1Br
InChIInChI=1S/C14H13BrO3/c1-8(16)13(17)14(18)11-7-6-9-4-2-3-5-10(9)12(11)15/h2-7,13-14,17-18H,1H3/t13-,14-/m0/s1
InChIKeyDNYHDTPJQRKIAV-KBPBESRZSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one?
The IUPAC name of (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one (CID 101434991) is (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one.
What is the SMILES notation for (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one?
The canonical SMILES for (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one is CC(=O)[C@H](O)[C@@H](O)c1ccc2ccccc2c1Br.
What is the InChIKey of (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one?
The InChIKey is DNYHDTPJQRKIAV-KBPBESRZSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-8(16)13(17)14(18)11-7-6-9-4-2-3-5-10(9)12(11)15/h2-7,13-14,17-18H,1H3/t13-,14-/m0/s1.
What are the key properties of (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one?
(3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one has a molecular weight of 309.16 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-bromonaphthalen-2-yl)-3,4-dihydroxybutan-2-one is sourced from PubChem (CID 101434991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).