(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde

C19H22O5 — CID 143111723

IUPAC(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde
SMILESCC12CCC3C(=O)OC(c4ccoc4)CC3C1C(=O)CC[C@H]2C=O
InChIInChI=1S/C19H22O5/c1-19-6-4-13-14(17(19)15(21)3-2-12(19)9-20)8-16(24-18(13)22)11-5-7-23-10-11/h5,7,9-10,12-14,16-17H,2-4,6,8H2,1H3/t12-,13?,14?,16?,17?,19?/m0/s1
InChIKeyXXPWDJURDFZJNH-RWBCNSPNSA-N
MW330.38 g/mol
LogP3.09
Rot. Bonds2

About (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde

(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde (PubChem CID 143111723) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde.

Molecular Properties

Compound Name(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde
PubChem CID143111723
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde
SMILESCC12CCC3C(=O)OC(c4ccoc4)CC3C1C(=O)CC[C@H]2C=O
InChIInChI=1S/C19H22O5/c1-19-6-4-13-14(17(19)15(21)3-2-12(19)9-20)8-16(24-18(13)22)11-5-7-23-10-11/h5,7,9-10,12-14,16-17H,2-4,6,8H2,1H3/t12-,13?,14?,16?,17?,19?/m0/s1
InChIKeyXXPWDJURDFZJNH-RWBCNSPNSA-N
XLogP3.09
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde?
The IUPAC name of (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde (CID 143111723) is (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde.
What is the SMILES notation for (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde?
The canonical SMILES for (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde is CC12CCC3C(=O)OC(c4ccoc4)CC3C1C(=O)CC[C@H]2C=O.
What is the InChIKey of (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde?
The InChIKey is XXPWDJURDFZJNH-RWBCNSPNSA-N. The full InChI is InChI=1S/C19H22O5/c1-19-6-4-13-14(17(19)15(21)3-2-12(19)9-20)8-16(24-18(13)22)11-5-7-23-10-11/h5,7,9-10,12-14,16-17H,2-4,6,8H2,1H3/t12-,13?,14?,16?,17?,19?/m0/s1.
What are the key properties of (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde?
(7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde has a molecular weight of 330.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carbaldehyde is sourced from PubChem (CID 143111723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).