(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde

C19H23ClO5 — CID 131970651

IUPAC(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
SMILESC[C@@H]1C/C=C/CCC(Cl)CC(C=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C19H23ClO5/c1-12-5-3-2-4-6-15(20)8-13(11-21)7-14-9-16(22)10-17(23)18(14)19(24)25-12/h2-3,9-13,15,22-23H,4-8H2,1H3/b3-2+/t12-,13?,15?/m1/s1
InChIKeyJIZXNHBUDTXAMI-QBAITFLWSA-N
MW366.84 g/mol
LogP3.74
Rot. Bonds1

About (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde

(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde (PubChem CID 131970651) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde.

Molecular Properties

Compound Name(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
PubChem CID131970651
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
SMILESC[C@@H]1C/C=C/CCC(Cl)CC(C=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C19H23ClO5/c1-12-5-3-2-4-6-15(20)8-13(11-21)7-14-9-16(22)10-17(23)18(14)19(24)25-12/h2-3,9-13,15,22-23H,4-8H2,1H3/b3-2+/t12-,13?,15?/m1/s1
InChIKeyJIZXNHBUDTXAMI-QBAITFLWSA-N
XLogP3.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde with MolForge

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Related Compounds

16,18-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
CID 162818716
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
CID 90830516
methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
CID 24822486
(4R,10E)-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 59743074
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione
CID 72833781
(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 131970790
(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 99721673
2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
CID 91481161

Frequently Asked Questions

What is the IUPAC name of (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde?
The IUPAC name of (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde (CID 131970651) is (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde.
What is the SMILES notation for (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde?
The canonical SMILES for (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde is C[C@@H]1C/C=C/CCC(Cl)CC(C=O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde?
The InChIKey is JIZXNHBUDTXAMI-QBAITFLWSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-12-5-3-2-4-6-15(20)8-13(11-21)7-14-9-16(22)10-17(23)18(14)19(24)25-12/h2-3,9-13,15,22-23H,4-8H2,1H3/b3-2+/t12-,13?,15?/m1/s1.
What are the key properties of (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde?
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde has a molecular weight of 366.84 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde is sourced from PubChem (CID 131970651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).