(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

C10H18O4 — CID 10965574

IUPAC(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESOC[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O
InChIInChI=1S/C10H18O4/c11-6-10-7(12)3-4-8-9(14-10)2-1-5-13-8/h7-12H,1-6H2/t7-,8+,9-,10+/m0/s1
InChIKeyDDJAISFWPZTUAJ-QCLAVDOMSA-N
MW202.25 g/mol
LogP0.07
Rot. Bonds1

About (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (PubChem CID 10965574) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.

Molecular Properties

Compound Name(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
PubChem CID10965574
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESOC[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O
InChIInChI=1S/C10H18O4/c11-6-10-7(12)3-4-8-9(14-10)2-1-5-13-8/h7-12H,1-6H2/t7-,8+,9-,10+/m0/s1
InChIKeyDDJAISFWPZTUAJ-QCLAVDOMSA-N
XLogP0.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol with MolForge

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Related Compounds

(2S,3R,4aS,8aR)-2-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10888666
(2R,3R)-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]oxan-3-ol
CID 100946621
(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol
CID 11807695
(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
(2S,3R)-2-(hydroxymethyl)oxolan-3-ol
CID 21120394
[(2R,5R)-5-[(2R)-oxolan-2-yl]oxolan-2-yl]methanamine
CID 96839564
2-(oxiran-2-yl)oxolane
CID 18759351
7-(hydroxymethyl)-6-oxabicyclo[3.2.1]octan-4-ol
CID 134855564
5-(oxolan-2-yl)oxolane-2-carboxylic acid
CID 71756387
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosane
CID 23848053
2-(hydroxymethyl)oxolan-3-ol;methanethiol
CID 172622049
(2S,3R)-2-ethyloxan-3-ol
CID 101188955

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The IUPAC name of (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (CID 10965574) is (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.
What is the SMILES notation for (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The canonical SMILES for (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is OC[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O.
What is the InChIKey of (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The InChIKey is DDJAISFWPZTUAJ-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H18O4/c11-6-10-7(12)3-4-8-9(14-10)2-1-5-13-8/h7-12H,1-6H2/t7-,8+,9-,10+/m0/s1.
What are the key properties of (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
(4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol has a molecular weight of 202.25 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,9aR)-6-(hydroxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is sourced from PubChem (CID 10965574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).