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

C15H25NO4S — CID 97379675

IUPAC(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C15H25NO4S/c1-2-9-19-12-15-7-3-10-20-14(15)6-8-16(11-15)21(17,18)13-4-5-13/h2,13-14H,1,3-12H2/t14-,15-/m0/s1
InChIKeyNNHOPHWENXLQQW-GJZGRUSLSA-N
MW315.44 g/mol
LogP1.55
Rot. Bonds6

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

(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379675) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379675
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C15H25NO4S/c1-2-9-19-12-15-7-3-10-20-14(15)6-8-16(11-15)21(17,18)13-4-5-13/h2,13-14H,1,3-12H2/t14-,15-/m0/s1
InChIKeyNNHOPHWENXLQQW-GJZGRUSLSA-N
XLogP1.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98816458
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363711
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363705
6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657577
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805
(4aR,8aR)-4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 97363447
4a-(cyclobutylmethoxymethyl)-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639726
(4aR,8aS)-4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 97363449
[(4aS,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97363632
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379636
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 97363719
(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 124519797

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97379675) is (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is NNHOPHWENXLQQW-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-2-9-19-12-15-7-3-10-20-14(15)6-8-16(11-15)21(17,18)13-4-5-13/h2,13-14H,1,3-12H2/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 315.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).