(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C16H27NO4S — CID 98816458

IUPAC(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESO=S(=O)(C1CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1
InChIInChI=1S/C16H27NO4S/c18-22(19,14-4-5-14)17-8-6-15-16(11-17,7-1-9-21-15)12-20-10-13-2-3-13/h13-15H,1-12H2/t15-,16-/m1/s1
InChIKeyPOSASLCIEIEOJX-HZPDHXFCSA-N
MW329.46 g/mol
LogP1.78
Rot. Bonds6

About (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 98816458) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID98816458
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESO=S(=O)(C1CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1
InChIInChI=1S/C16H27NO4S/c18-22(19,14-4-5-14)17-8-6-15-16(11-17,7-1-9-21-15)12-20-10-13-2-3-13/h13-15H,1-12H2/t15-,16-/m1/s1
InChIKeyPOSASLCIEIEOJX-HZPDHXFCSA-N
XLogP1.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 98816458) is (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is O=S(=O)(C1CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1.
What is the InChIKey of (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is POSASLCIEIEOJX-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H27NO4S/c18-22(19,14-4-5-14)17-8-6-15-16(11-17,7-1-9-21-15)12-20-10-13-2-3-13/h13-15H,1-12H2/t15-,16-/m1/s1.
What are the key properties of (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 329.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 98816458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).