(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene

C17H20O4 — CID 102131570

IUPAC(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
SMILESCO[C@@H]1OC2c3ccccc3C3O[C@H](OC)C4CC1C2C34
InChIInChI=1S/C17H20O4/c1-18-16-10-7-11-13-12(10)14(20-16)8-5-3-4-6-9(8)15(13)21-17(11)19-2/h3-6,10-17H,7H2,1-2H3/t10?,11?,12?,13?,14?,15?,16-,17+
InChIKeyRRCIDNOHGHLKGJ-SNZHHNEESA-N
MW288.34 g/mol
LogP2.66
Rot. Bonds2

About (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene

(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene (PubChem CID 102131570) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene.

Molecular Properties

Compound Name(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
PubChem CID102131570
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
SMILESCO[C@@H]1OC2c3ccccc3C3O[C@H](OC)C4CC1C2C34
InChIInChI=1S/C17H20O4/c1-18-16-10-7-11-13-12(10)14(20-16)8-5-3-4-6-9(8)15(13)21-17(11)19-2/h3-6,10-17H,7H2,1-2H3/t10?,11?,12?,13?,14?,15?,16-,17+
InChIKeyRRCIDNOHGHLKGJ-SNZHHNEESA-N
XLogP2.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22R,29S,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337078
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337076
(1S,8R,9S,10S)-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 101064560
ethyl 2-[(3R,5S,12R)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
CID 135013294
ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
CID 135013602
(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
CID 98140953
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
(4S)-1-methoxy-3,4-dihydro-1H-isochromen-4-ol
CID 102351803
15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,11-tetraene
CID 85344604
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 159133758
(2S,3R)-2-methoxy-3-phenyl-3,6-dihydro-2H-pyran
CID 10797749

Frequently Asked Questions

What is the IUPAC name of (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The IUPAC name of (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene (CID 102131570) is (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene.
What is the SMILES notation for (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The canonical SMILES for (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene is CO[C@@H]1OC2c3ccccc3C3O[C@H](OC)C4CC1C2C34.
What is the InChIKey of (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The InChIKey is RRCIDNOHGHLKGJ-SNZHHNEESA-N. The full InChI is InChI=1S/C17H20O4/c1-18-16-10-7-11-13-12(10)14(20-16)8-5-3-4-6-9(8)15(13)21-17(11)19-2/h3-6,10-17H,7H2,1-2H3/t10?,11?,12?,13?,14?,15?,16-,17+.
What are the key properties of (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
(2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene has a molecular weight of 288.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13R)-2,13-dimethoxy-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene is sourced from PubChem (CID 102131570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).