(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol

C9H13NO4 — CID 100997214

IUPAC(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1CON=C1[C@@H]2O
InChIInChI=1S/C9H13NO4/c1-9(2)13-7-4-3-12-10-5(4)6(11)8(7)14-9/h4,6-8,11H,3H2,1-2H3/t4-,6+,7-,8+/m1/s1
InChIKeyKGWWBFKBWRFIKK-APTPUMFKSA-N
MW199.21 g/mol
LogP-0.12
Rot. Bonds

About (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol

(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol (PubChem CID 100997214) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol
PubChem CID100997214
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1CON=C1[C@@H]2O
InChIInChI=1S/C9H13NO4/c1-9(2)13-7-4-3-12-10-5(4)6(11)8(7)14-9/h4,6-8,11H,3H2,1-2H3/t4-,6+,7-,8+/m1/s1
InChIKeyKGWWBFKBWRFIKK-APTPUMFKSA-N
XLogP-0.12
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol with MolForge

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Related Compounds

[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate
CID 139039012
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol
CID 139039015
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-ol
CID 14226074
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 98453372

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol?
The IUPAC name of (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol (CID 100997214) is (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol.
What is the SMILES notation for (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol?
The canonical SMILES for (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1CON=C1[C@@H]2O.
What is the InChIKey of (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol?
The InChIKey is KGWWBFKBWRFIKK-APTPUMFKSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-7-4-3-12-10-5(4)6(11)8(7)14-9/h4,6-8,11H,3H2,1-2H3/t4-,6+,7-,8+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol?
(1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol has a molecular weight of 199.21 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undec-8-en-7-ol is sourced from PubChem (CID 100997214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).