(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde

C20H22O5 — CID 44583997

IUPAC(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C=O)c(o3)C1)OC2=O
InChIInChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1
InChIKeyCDYDRAISDJZNIZ-VTCYDRLCSA-N
MW342.39 g/mol
LogP3.69
Rot. Bonds2

About (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde

(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde (PubChem CID 44583997) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde
PubChem CID44583997
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C=O)c(o3)C1)OC2=O
InChIInChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1
InChIKeyCDYDRAISDJZNIZ-VTCYDRLCSA-N
XLogP3.69
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde?
The IUPAC name of (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde (CID 44583997) is (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde.
What is the SMILES notation for (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde?
The canonical SMILES for (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde is C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C=O)c(o3)C1)OC2=O.
What is the InChIKey of (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde?
The InChIKey is CDYDRAISDJZNIZ-VTCYDRLCSA-N. The full InChI is InChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1.
What are the key properties of (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde?
(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde has a molecular weight of 342.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde is sourced from PubChem (CID 44583997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).