(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione

C22H24O6 — CID 6479917

IUPAC(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione
SMILESCC(CC(=O)/C=C\c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H24O6/c1-13(11-16(24)10-7-14-5-8-15(23)9-6-14)21(26)17-12-18(17)22(27)19-3-2-4-20(25)28-19/h2,4-10,13,17-19,22-23,27H,3,11-12H2,1H3/b10-7-/t13?,17-,18-,19+,22-/m0/s1
InChIKeyIGHBQHGAHATPSI-OYLXCZHKSA-N
MW384.43 g/mol
LogP2.44
Rot. Bonds8

About (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione

(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione (PubChem CID 6479917) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione
PubChem CID6479917
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione
SMILESCC(CC(=O)/C=C\c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H24O6/c1-13(11-16(24)10-7-14-5-8-15(23)9-6-14)21(26)17-12-18(17)22(27)19-3-2-4-20(25)28-19/h2,4-10,13,17-19,22-23,27H,3,11-12H2,1H3/b10-7-/t13?,17-,18-,19+,22-/m0/s1
InChIKeyIGHBQHGAHATPSI-OYLXCZHKSA-N
XLogP2.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione?
The IUPAC name of (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione (CID 6479917) is (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione.
What is the SMILES notation for (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione?
The canonical SMILES for (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione is CC(CC(=O)/C=C\c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione?
The InChIKey is IGHBQHGAHATPSI-OYLXCZHKSA-N. The full InChI is InChI=1S/C22H24O6/c1-13(11-16(24)10-7-14-5-8-15(23)9-6-14)21(26)17-12-18(17)22(27)19-3-2-4-20(25)28-19/h2,4-10,13,17-19,22-23,27H,3,11-12H2,1H3/b10-7-/t13?,17-,18-,19+,22-/m0/s1.
What are the key properties of (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione?
(Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione has a molecular weight of 384.43 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methylhex-5-ene-1,4-dione is sourced from PubChem (CID 6479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).