(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one

C20H24O6 — CID 146116071

IUPAC(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESO=C(CCCCCCc1ccc2c(c1)OCO2)C1=C(O)[C@@H](O)CCC1=O
InChIInChI=1S/C20H24O6/c21-14(19-15(22)8-9-16(23)20(19)24)6-4-2-1-3-5-13-7-10-17-18(11-13)26-12-25-17/h7,10-11,16,23-24H,1-6,8-9,12H2/t16-/m0/s1
InChIKeyMPCYALYNFCXKLV-INIZCTEOSA-N
MW360.41 g/mol
LogP3.01
Rot. Bonds8

About (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one

(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one (PubChem CID 146116071) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one
PubChem CID146116071
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESO=C(CCCCCCc1ccc2c(c1)OCO2)C1=C(O)[C@@H](O)CCC1=O
InChIInChI=1S/C20H24O6/c21-14(19-15(22)8-9-16(23)20(19)24)6-4-2-1-3-5-13-7-10-17-18(11-13)26-12-25-17/h7,10-11,16,23-24H,1-6,8-9,12H2/t16-/m0/s1
InChIKeyMPCYALYNFCXKLV-INIZCTEOSA-N
XLogP3.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one (CID 146116071) is (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one is O=C(CCCCCCc1ccc2c(c1)OCO2)C1=C(O)[C@@H](O)CCC1=O.
What is the InChIKey of (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one?
The InChIKey is MPCYALYNFCXKLV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24O6/c21-14(19-15(22)8-9-16(23)20(19)24)6-4-2-1-3-5-13-7-10-17-18(11-13)26-12-25-17/h7,10-11,16,23-24H,1-6,8-9,12H2/t16-/m0/s1.
What are the key properties of (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one?
(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146116071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).