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]

C19H21ClO4 — CID 78141310

IUPAC13'-(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]
SMILESCOc1ccc2c3c1OC1C4(CCC(C=C2)C31CCCl)OCCO4
InChIInChI=1S/C19H21ClO4/c1-21-14-5-3-12-2-4-13-6-7-19(22-10-11-23-19)17-18(13,8-9-20)15(12)16(14)24-17/h2-5,13,17H,6-11H2,1H3
InChIKeyMUDYJHACNYRYGZ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.50
Rot. Bonds3

About 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]

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] (PubChem CID 78141310) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name13'-(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]
PubChem CID78141310
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name13'-(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]
SMILESCOc1ccc2c3c1OC1C4(CCC(C=C2)C31CCCl)OCCO4
InChIInChI=1S/C19H21ClO4/c1-21-14-5-3-12-2-4-13-6-7-19(22-10-11-23-19)17-18(13,8-9-20)15(12)16(14)24-17/h2-5,13,17H,6-11H2,1H3
InChIKeyMUDYJHACNYRYGZ-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

2-[(8S,12R,13S)-2-methoxy-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6-tetraen-13-yl]-N,N-dimethylethanamine oxide
CID 71658124
(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
(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
(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
2-(11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl)ethyl-dimethylazanium
CID 3395836
(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
(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
(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'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
(5S,13R)-8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraene
CID 71546454
8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-2,7,9,11,17-pentaene
CID 624559
(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol
CID 139050629

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is COc1ccc2c3c1OC1C4(CCC(C=C2)C31CCCl)OCCO4.
What is the InChIKey of 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]?
The InChIKey is MUDYJHACNYRYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-21-14-5-3-12-2-4-13-6-7-19(22-10-11-23-19)17-18(13,8-9-20)15(12)16(14)24-17/h2-5,13,17H,6-11H2,1H3.
What are the key properties of 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]?
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] has a molecular weight of 348.83 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 78141310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).