(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol

C24H33NO5 — CID 102476942

IUPAC(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol
SMILESCC[C@]12c3c4ccc(OC)c3O[C@H]1C1(CC[C@H]2C(O)C4N(C)CC2CC2)OCCO1
InChIInChI=1S/C24H33NO5/c1-4-23-16-9-10-24(28-11-12-29-24)22(23)30-21-17(27-3)8-7-15(18(21)23)19(20(16)26)25(2)13-14-5-6-14/h7-8,14,16,19-20,22,26H,4-6,9-13H2,1-3H3/t16-,19?,20?,22+,23-/m0/s1
InChIKeyGLLZSWTXAIZBTI-QMFQGNIGSA-N
MW415.53 g/mol
LogP3.01
Rot. Bonds5

About (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol

(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol (PubChem CID 102476942) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol.

Molecular Properties

Compound Name(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol
PubChem CID102476942
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol
SMILESCC[C@]12c3c4ccc(OC)c3O[C@H]1C1(CC[C@H]2C(O)C4N(C)CC2CC2)OCCO1
InChIInChI=1S/C24H33NO5/c1-4-23-16-9-10-24(28-11-12-29-24)22(23)30-21-17(27-3)8-7-15(18(21)23)19(20(16)26)25(2)13-14-5-6-14/h7-8,14,16,19-20,22,26H,4-6,9-13H2,1-3H3/t16-,19?,20?,22+,23-/m0/s1
InChIKeyGLLZSWTXAIZBTI-QMFQGNIGSA-N
XLogP3.01
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol with MolForge

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Related Compounds

13'-(2-chloroethyl)-2'-methoxyspiro[1,3-dioxolane-2,11'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6-tetraene]
CID 78141310
(4R,7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 122498168
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 88989127
(4'S,12'bR)-9'-methoxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135158155
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(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
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
(2R,5S,6S)-6-(cyclopropylmethylamino)-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 134526072
(4R,12bS)-9-methoxy-3,4'-dimethylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane];(4R,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane];(4R,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane];(4'R,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;(4R,12bS)-9-methoxy-3,4',5'-trimethylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 163762196
(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 16667187
4-[butyl(methyl)amino]-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188692

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol?
The IUPAC name of (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol (CID 102476942) is (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol.
What is the SMILES notation for (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol?
The canonical SMILES for (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol is CC[C@]12c3c4ccc(OC)c3O[C@H]1C1(CC[C@H]2C(O)C4N(C)CC2CC2)OCCO1.
What is the InChIKey of (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol?
The InChIKey is GLLZSWTXAIZBTI-QMFQGNIGSA-N. The full InChI is InChI=1S/C24H33NO5/c1-4-23-16-9-10-24(28-11-12-29-24)22(23)30-21-17(27-3)8-7-15(18(21)23)19(20(16)26)25(2)13-14-5-6-14/h7-8,14,16,19-20,22,26H,4-6,9-13H2,1-3H3/t16-,19?,20?,22+,23-/m0/s1.
What are the key properties of (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol?
(1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol has a molecular weight of 415.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R,14'S)-7'-[cyclopropylmethyl(methyl)amino]-14'-ethyl-11'-methoxyspiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-6'-ol is sourced from PubChem (CID 102476942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).