[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol

C12H13NO3 — CID 711456

IUPAC[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol
SMILESOCC12CO[C@H]3c4ccccc4[C@H](OC1)N32
InChIInChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1
InChIKeyKBEWMKWVRLHQLS-QWRGUYRKSA-N
MW219.24 g/mol
LogP0.79
Rot. Bonds1

About [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol

[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol (PubChem CID 711456) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol.

Molecular Properties

Compound Name[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol
PubChem CID711456
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol
SMILESOCC12CO[C@H]3c4ccccc4[C@H](OC1)N32
InChIInChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1
InChIKeyKBEWMKWVRLHQLS-QWRGUYRKSA-N
XLogP0.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[(3R,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098
[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
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[3,5-bis(3-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 68626259
[(3R,5S)-3,5-bis(3-methylphenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722290
3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 168834239
2-[(5S)-3,5-bis(3-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 69088494
[3,5-bis(2-methylpropyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 3370825
[(3R,7aS)-3-(4-nitrophenyl)spiro[3,7-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole-5,1'-cyclopentane]-7a-yl]methanol
CID 101051002
2-[3-(2-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
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(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
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[(2S)-1-(hydroxymethyl)-2-phenylcyclopropyl]methanol
CID 101480035

Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol?
The IUPAC name of [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol (CID 711456) is [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol.
What is the SMILES notation for [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol?
The canonical SMILES for [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol is OCC12CO[C@H]3c4ccccc4[C@H](OC1)N32.
What is the InChIKey of [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol?
The InChIKey is KBEWMKWVRLHQLS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2/t10-,11-/m0/s1.
What are the key properties of [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol?
[(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol has a molecular weight of 219.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-yl]methanol is sourced from PubChem (CID 711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).