(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol

C17H21NO3 — CID 162876092

IUPAC(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol
SMILESOC1CCC2(CC1)C[C@@H]1NCCc3cc4c(c2c31)OCO4
InChIInChI=1S/C17H21NO3/c19-11-1-4-17(5-2-11)8-12-14-10(3-6-18-12)7-13-16(15(14)17)21-9-20-13/h7,11-12,18-19H,1-6,8-9H2/t11?,12-,17?/m0/s1
InChIKeyKWWQMZNQWSVKHN-JKGQDXBKSA-N
MW287.36 g/mol
LogP2.18
Rot. Bonds

About (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol

(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol (PubChem CID 162876092) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol
PubChem CID162876092
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol
SMILESOC1CCC2(CC1)C[C@@H]1NCCc3cc4c(c2c31)OCO4
InChIInChI=1S/C17H21NO3/c19-11-1-4-17(5-2-11)8-12-14-10(3-6-18-12)7-13-16(15(14)17)21-9-20-13/h7,11-12,18-19H,1-6,8-9H2/t11?,12-,17?/m0/s1
InChIKeyKWWQMZNQWSVKHN-JKGQDXBKSA-N
XLogP2.18
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol with MolForge

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Related Compounds

N-[(12R)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
CID 825023
N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
CID 6947462
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene
CID 163043227
(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
CID 163105939
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
CID 117486174
11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
CID 5057073
spiro[6,7-dihydro-[1,3]dioxolo[4,5-h]chromene-8,4'-piperidine]-6-ol
CID 82045766
(9R)-9-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-[1,3]dioxolo[4,5-h]isochromen-9-ol
CID 166875949
N,N-dimethyl-6,7-dihydro-5H-[1,3]dioxolo[4,5-f]indol-4-amine
CID 96617326
2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117385569

Frequently Asked Questions

What is the IUPAC name of (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol?
The IUPAC name of (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol (CID 162876092) is (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol.
What is the SMILES notation for (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol?
The canonical SMILES for (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol is OC1CCC2(CC1)C[C@@H]1NCCc3cc4c(c2c31)OCO4.
What is the InChIKey of (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol?
The InChIKey is KWWQMZNQWSVKHN-JKGQDXBKSA-N. The full InChI is InChI=1S/C17H21NO3/c19-11-1-4-17(5-2-11)8-12-14-10(3-6-18-12)7-13-16(15(14)17)21-9-20-13/h7,11-12,18-19H,1-6,8-9H2/t11?,12-,17?/m0/s1.
What are the key properties of (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol?
(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol has a molecular weight of 287.36 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol is sourced from PubChem (CID 162876092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).