(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde

C19H19NO5 — CID 102138564

IUPAC(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCOc1ccc2c(c1)[nH]c1c3c(c(C=O)cc12)OC(C)(C)[C@@H](O)[C@@H]3O
InChIInChI=1S/C19H19NO5/c1-19(2)18(23)16(22)14-15-12(6-9(8-21)17(14)25-19)11-5-4-10(24-3)7-13(11)20-15/h4-8,16,18,20,22-23H,1-3H3/t16-,18+/m1/s1
InChIKeyIIPBBXGUFNXLGU-AEFFLSMTSA-N
MW341.36 g/mol
LogP2.71
Rot. Bonds2

About (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde

(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde (PubChem CID 102138564) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde
PubChem CID102138564
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCOc1ccc2c(c1)[nH]c1c3c(c(C=O)cc12)OC(C)(C)[C@@H](O)[C@@H]3O
InChIInChI=1S/C19H19NO5/c1-19(2)18(23)16(22)14-15-12(6-9(8-21)17(14)25-19)11-5-4-10(24-3)7-13(11)20-15/h4-8,16,18,20,22-23H,1-3H3/t16-,18+/m1/s1
InChIKeyIIPBBXGUFNXLGU-AEFFLSMTSA-N
XLogP2.71
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.71
H-Bond Donors ≤ 53
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 (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde?
The IUPAC name of (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde (CID 102138564) is (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde.
What is the SMILES notation for (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde?
The canonical SMILES for (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde is COc1ccc2c(c1)[nH]c1c3c(c(C=O)cc12)OC(C)(C)[C@@H](O)[C@@H]3O.
What is the InChIKey of (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde?
The InChIKey is IIPBBXGUFNXLGU-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(2)18(23)16(22)14-15-12(6-9(8-21)17(14)25-19)11-5-4-10(24-3)7-13(11)20-15/h4-8,16,18,20,22-23H,1-3H3/t16-,18+/m1/s1.
What are the key properties of (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde?
(1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde has a molecular weight of 341.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-dihydroxy-9-methoxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde is sourced from PubChem (CID 102138564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).