(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

C26H41NO8 — CID 71111562

IUPAC(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESCCCCOC[C@H]1O[C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H](OC)[C@@H]2[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H41NO8/c1-5-8-13-31-17-21-24(32-14-9-6-2)25(33-15-10-7-3)22-23(30-4)19-16-18(27(28)29)11-12-20(19)34-26(22)35-21/h11-12,16,21-26H,5-10,13-15,17H2,1-4H3/t21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyBOUGHKJIMVPINY-RMLCQDLPSA-N
MW495.61 g/mol
LogP5.20
Rot. Bonds15

About (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene

(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (PubChem CID 71111562) has the molecular formula C26H41NO8 and a molecular weight of 495.61 g/mol. Its IUPAC name is (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.

Molecular Properties

Compound Name(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
PubChem CID71111562
Molecular FormulaC26H41NO8
Molecular Weight495.61 g/mol
Exact Mass495.28
IUPAC Name(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene
SMILESCCCCOC[C@H]1O[C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H](OC)[C@@H]2[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H41NO8/c1-5-8-13-31-17-21-24(32-14-9-6-2)25(33-15-10-7-3)22-23(30-4)19-16-18(27(28)29)11-12-20(19)34-26(22)35-21/h11-12,16,21-26H,5-10,13-15,17H2,1-4H3/t21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyBOUGHKJIMVPINY-RMLCQDLPSA-N
XLogP5.20
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The IUPAC name of (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene (CID 71111562) is (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene.
What is the SMILES notation for (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The canonical SMILES for (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is CCCCOC[C@H]1O[C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H](OC)[C@@H]2[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
The InChIKey is BOUGHKJIMVPINY-RMLCQDLPSA-N. The full InChI is InChI=1S/C26H41NO8/c1-5-8-13-31-17-21-24(32-14-9-6-2)25(33-15-10-7-3)22-23(30-4)19-16-18(27(28)29)11-12-20(19)34-26(22)35-21/h11-12,16,21-26H,5-10,13-15,17H2,1-4H3/t21-,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene?
(2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene has a molecular weight of 495.61 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aR,5R,10aR)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxy-7-nitro-2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromene is sourced from PubChem (CID 71111562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).