(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine

C9H14O2 — CID 100970697

IUPAC(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
SMILESC1=COC2CCCO[C@H]2CC1
InChIInChI=1S/C9H14O2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h2,6,8-9H,1,3-5,7H2/t8-,9?/m0/s1
InChIKeyXNNJYUXAHZMYAV-IENPIDJESA-N
MW154.21 g/mol
LogP1.86
Rot. Bonds

About (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine

(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine (PubChem CID 100970697) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
PubChem CID100970697
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
SMILESC1=COC2CCCO[C@H]2CC1
InChIInChI=1S/C9H14O2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h2,6,8-9H,1,3-5,7H2/t8-,9?/m0/s1
InChIKeyXNNJYUXAHZMYAV-IENPIDJESA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4a,8,8a-Hexahydro-pyrano[3,2-b]pyran
CID 558760
(4aR,8aR)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 53235925
(2S,3R)-2-but-3-enyl-3-prop-2-enoxyoxane
CID 102446889
(2R,3S)-2-but-3-enyl-3-pent-4-enoxyoxane
CID 10680678
(2S,3R)-3-but-1-en-2-yloxy-2-prop-2-enyloxane
CID 10954489
(2S,3R)-2-but-3-enyl-3-ethenoxyoxane
CID 102446458
2-Non-8-enyl-1,4-dioxane
CID 20402347
2-(oxan-2-yl)-3,4-dihydro-2H-pyran
CID 66685474
(2R,3S)-3-but-3-enoxy-2-prop-2-enyloxane
CID 10607945
(2R,3S)-3-pent-4-enoxy-2-prop-2-enyloxane
CID 10608531
(2R,3S)-2-but-3-enyl-3-prop-2-enoxyoxane
CID 10631752
(1S,6E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-6-ene
CID 10632272

Frequently Asked Questions

What is the IUPAC name of (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The IUPAC name of (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine (CID 100970697) is (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine.
What is the SMILES notation for (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The canonical SMILES for (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine is C1=COC2CCCO[C@H]2CC1.
What is the InChIKey of (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
The InChIKey is XNNJYUXAHZMYAV-IENPIDJESA-N. The full InChI is InChI=1S/C9H14O2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h2,6,8-9H,1,3-5,7H2/t8-,9?/m0/s1.
What are the key properties of (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine?
(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine has a molecular weight of 154.21 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine is sourced from PubChem (CID 100970697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).