(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde

C15H15NO6 — CID 89049953

IUPAC(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C15H15NO6/c17-4-6-1-8-7-2-10-11(22-5-21-10)3-9(7)15(20)16-12(8)14(19)13(6)18/h2-4,6,8,12-14,18-19H,1,5H2,(H,16,20)/t6-,8-,12-,13-,14+/m1/s1
InChIKeyHTXWLGTZFKAGIQ-ZKEQDLJPSA-N
MW305.29 g/mol
LogP-0.45
Rot. Bonds1

About (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde

(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde (PubChem CID 89049953) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
PubChem CID89049953
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C15H15NO6/c17-4-6-1-8-7-2-10-11(22-5-21-10)3-9(7)15(20)16-12(8)14(19)13(6)18/h2-4,6,8,12-14,18-19H,1,5H2,(H,16,20)/t6-,8-,12-,13-,14+/m1/s1
InChIKeyHTXWLGTZFKAGIQ-ZKEQDLJPSA-N
XLogP-0.45
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde?
The IUPAC name of (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde (CID 89049953) is (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde is O=C[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4.
What is the InChIKey of (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde?
The InChIKey is HTXWLGTZFKAGIQ-ZKEQDLJPSA-N. The full InChI is InChI=1S/C15H15NO6/c17-4-6-1-8-7-2-10-11(22-5-21-10)3-9(7)15(20)16-12(8)14(19)13(6)18/h2-4,6,8,12-14,18-19H,1,5H2,(H,16,20)/t6-,8-,12-,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde?
(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde has a molecular weight of 305.29 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde is sourced from PubChem (CID 89049953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).