(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C15H27IO3 — CID 10667581

IUPAC(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESICCCCCCCC[C@@H]1OC[C@H]2OCCC[C@@H]2O1
InChIInChI=1S/C15H27IO3/c16-10-6-4-2-1-3-5-9-15-18-12-14-13(19-15)8-7-11-17-14/h13-15H,1-12H2/t13-,14+,15+/m0/s1
InChIKeyGJKWFFPCNBQLCI-RRFJBIMHSA-N
MW382.28 g/mol
LogP4.07
Rot. Bonds8

About (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10667581) has the molecular formula C15H27IO3 and a molecular weight of 382.28 g/mol. Its IUPAC name is (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID10667581
Molecular FormulaC15H27IO3
Molecular Weight382.28 g/mol
Exact Mass382.10
IUPAC Name(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESICCCCCCCC[C@@H]1OC[C@H]2OCCC[C@@H]2O1
InChIInChI=1S/C15H27IO3/c16-10-6-4-2-1-3-5-9-15-18-12-14-13(19-15)8-7-11-17-14/h13-15H,1-12H2/t13-,14+,15+/m0/s1
InChIKeyGJKWFFPCNBQLCI-RRFJBIMHSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(9-iodononyl)-1,3-dioxolane
CID 10496328
2-(oxiran-2-yl)oxolane
CID 18759351
4-butyl-2-(oxolan-2-yl)-1,3-dioxolane
CID 54162884
(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
CID 162408125
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
(2R,4S,5R)-5-ethyl-2-octyl-4-propyl-1,3-dioxane
CID 98570869
2-(18-iodooctadecoxy)oxane
CID 86124950
(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 101335729
[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol
CID 11302020
(1R,3S,5R,7S,12R,14S,17R,19S,21R,23S,28R,31S)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontane
CID 101162206
2-[3-(oxiran-2-yl)propyl]oxolane
CID 115410470
2-pentadecyl-4-propan-2-yl-1,3-dioxolane
CID 575374

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10667581) is (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is ICCCCCCCC[C@@H]1OC[C@H]2OCCC[C@@H]2O1.
What is the InChIKey of (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is GJKWFFPCNBQLCI-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H27IO3/c16-10-6-4-2-1-3-5-9-15-18-12-14-13(19-15)8-7-11-17-14/h13-15H,1-12H2/t13-,14+,15+/m0/s1.
What are the key properties of (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 382.28 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2-(8-iodooctyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10667581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).