(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde

C23H28O5 — CID 10317862

IUPAC(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
SMILESC=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)OC(C=O)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5+,9-4+,16-6-,18-13+/t20-,21-,22?/m1/s1
InChIKeyJSRXONXXGPZPDD-ITZMCMSPSA-N
MW384.47 g/mol
LogP3.96
Rot. Bonds1

About (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde

(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde (PubChem CID 10317862) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
PubChem CID10317862
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
SMILESC=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)OC(C=O)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5+,9-4+,16-6-,18-13+/t20-,21-,22?/m1/s1
InChIKeyJSRXONXXGPZPDD-ITZMCMSPSA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The IUPAC name of (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde (CID 10317862) is (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde.
What is the SMILES notation for (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The canonical SMILES for (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde is C=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)OC(C=O)C/C(C)=C/[C@@H](C1)O2.
What is the InChIKey of (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
The InChIKey is JSRXONXXGPZPDD-ITZMCMSPSA-N. The full InChI is InChI=1S/C23H28O5/c1-16-6-4-9-23(26)28-22(15-24)14-18(3)13-21-12-17(2)11-20(27-21)8-5-7-19(25)10-16/h4-7,9,13,15,20-22H,2,8,10-12,14H2,1,3H3/b7-5+,9-4+,16-6-,18-13+/t20-,21-,22?/m1/s1.
What are the key properties of (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde?
(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde has a molecular weight of 384.47 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde is sourced from PubChem (CID 10317862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).