(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

C16H25BrO3 — CID 57333611

IUPAC(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O)C(C)C)CCC(OC)=CC1=O
InChIInChI=1S/C16H25BrO3/c1-11(2)14(18)6-8-16(10-12(3)17)7-5-13(20-4)9-15(16)19/h9,11,14,18H,3,5-8,10H2,1-2,4H3/t14-,16+/m0/s1
InChIKeyQZFPTKLMRWZKIG-GOEBONIOSA-N
MW345.28 g/mol
LogP3.96
Rot. Bonds7

About (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (PubChem CID 57333611) has the molecular formula C16H25BrO3 and a molecular weight of 345.28 g/mol. Its IUPAC name is (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
PubChem CID57333611
Molecular FormulaC16H25BrO3
Molecular Weight345.28 g/mol
Exact Mass344.10
IUPAC Name(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O)C(C)C)CCC(OC)=CC1=O
InChIInChI=1S/C16H25BrO3/c1-11(2)14(18)6-8-16(10-12(3)17)7-5-13(20-4)9-15(16)19/h9,11,14,18H,3,5-8,10H2,1-2,4H3/t14-,16+/m0/s1
InChIKeyQZFPTKLMRWZKIG-GOEBONIOSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (CID 57333611) is (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is C=C(Br)C[C@]1(CC[C@H](O)C(C)C)CCC(OC)=CC1=O.
What is the InChIKey of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The InChIKey is QZFPTKLMRWZKIG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25BrO3/c1-11(2)14(18)6-8-16(10-12(3)17)7-5-13(20-4)9-15(16)19/h9,11,14,18H,3,5-8,10H2,1-2,4H3/t14-,16+/m0/s1.
What are the key properties of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one has a molecular weight of 345.28 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-hydroxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 57333611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).