(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

C19H25NO4 — CID 138395411

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN[C@@H](C2)[C@]1(O)CCC1(C3)OCCO1
InChIInChI=1S/C19H25NO4/c1-22-14-3-2-13-10-16-19(21)5-4-18(23-8-9-24-18)12-17(19,6-7-20-16)15(13)11-14/h2-3,11,16,20-21H,4-10,12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyIMUVLRIUPLKNQH-YQVWRLOYSA-N
MW331.41 g/mol
LogP1.51
Rot. Bonds1

About (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

(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 (PubChem CID 138395411) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138395411
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN[C@@H](C2)[C@]1(O)CCC1(C3)OCCO1
InChIInChI=1S/C19H25NO4/c1-22-14-3-2-13-10-16-19(21)5-4-18(23-8-9-24-18)12-17(19,6-7-20-16)15(13)11-14/h2-3,11,16,20-21H,4-10,12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyIMUVLRIUPLKNQH-YQVWRLOYSA-N
XLogP1.51
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228472
(E)-but-2-enedioic acid;(1S,9R,10S)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 70584689
(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67807846
(1R,9R,10S,13S)-17-benzyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;methane
CID 157478067
[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
CID 70603833
(1R,9R,11S)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568079
(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
(4R,4aS,7aR)-9-methoxyspiro[1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-4a-ol
CID 139393233
6-methoxy-1-pyrrolidin-2-yl-2,3-dihydroinden-1-ol
CID 79375065
[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
CID 70606417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN[C@@H](C2)[C@]1(O)CCC1(C3)OCCO1.
What is the InChIKey of (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?
The InChIKey is IMUVLRIUPLKNQH-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-22-14-3-2-13-10-16-19(21)5-4-18(23-8-9-24-18)12-17(19,6-7-20-16)15(13)11-14/h2-3,11,16,20-21H,4-10,12H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.41 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).