(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]

C20H26NO3+ — CID 102578159

IUPAC(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]
SMILESCOc1ccc2c(c1)[C@]13CC[N+](C)=C[C@@]1(CCC1(C3)OCCO1)C2
InChIInChI=1S/C20H26NO3/c1-21-8-7-19-13-20(23-9-10-24-20)6-5-18(19,14-21)12-15-3-4-16(22-2)11-17(15)19/h3-4,11,14H,5-10,12-13H2,1-2H3/q+1/t18-,19-/m1/s1
InChIKeyFURAKALCRZWXNX-RTBURBONSA-N
MW328.43 g/mol
LogP2.52
Rot. Bonds1

About (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]

(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] (PubChem CID 102578159) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene].

Molecular Properties

Compound Name(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]
PubChem CID102578159
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]
SMILESCOc1ccc2c(c1)[C@]13CC[N+](C)=C[C@@]1(CCC1(C3)OCCO1)C2
InChIInChI=1S/C20H26NO3/c1-21-8-7-19-13-20(23-9-10-24-20)6-5-18(19,14-21)12-15-3-4-16(22-2)11-17(15)19/h3-4,11,14H,5-10,12-13H2,1-2H3/q+1/t18-,19-/m1/s1
InChIKeyFURAKALCRZWXNX-RTBURBONSA-N
XLogP2.52
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] with MolForge

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Related Compounds

(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
CID 71530140
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194
4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 614768
ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
CID 144978620
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
8-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 10934332
2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolane
CID 22615139
5-methoxy-1,3,3-trimethylindol-1-ium
CID 68591089
(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
CID 126581625
6-methoxy-3,3-dimethyl-1,4-dihydroisochromene
CID 57120013
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-azetidine]
CID 124511846

Frequently Asked Questions

What is the IUPAC name of (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]?
The IUPAC name of (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] (CID 102578159) is (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene].
What is the SMILES notation for (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]?
The canonical SMILES for (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] is COc1ccc2c(c1)[C@]13CC[N+](C)=C[C@@]1(CCC1(C3)OCCO1)C2.
What is the InChIKey of (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]?
The InChIKey is FURAKALCRZWXNX-RTBURBONSA-N. The full InChI is InChI=1S/C20H26NO3/c1-21-8-7-19-13-20(23-9-10-24-20)6-5-18(19,14-21)12-15-3-4-16(22-2)11-17(15)19/h3-4,11,14H,5-10,12-13H2,1-2H3/q+1/t18-,19-/m1/s1.
What are the key properties of (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]?
(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] has a molecular weight of 328.43 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene] is sourced from PubChem (CID 102578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).