(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene

C20H22O3 — CID 130206816

IUPAC(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
SMILESCOC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCC3C)[C@H]1O5
InChIInChI=1S/C20H22O3/c1-11-8-9-20-14-5-7-16(22-3)19(20)23-18-15(21-2)6-4-12(17(18)20)10-13(11)14/h4-7,11,13,19H,8-10H2,1-3H3/t11?,13-,19-,20-/m0/s1
InChIKeyOAURMMHIMXYJRW-ZGDJCDPFSA-N
MW310.39 g/mol
LogP3.77
Rot. Bonds2

About (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene

(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene (PubChem CID 130206816) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene.

Molecular Properties

Compound Name(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
PubChem CID130206816
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
SMILESCOC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCC3C)[C@H]1O5
InChIInChI=1S/C20H22O3/c1-11-8-9-20-14-5-7-16(22-3)19(20)23-18-15(21-2)6-4-12(17(18)20)10-13(11)14/h4-7,11,13,19H,8-10H2,1-3H3/t11?,13-,19-,20-/m0/s1
InChIKeyOAURMMHIMXYJRW-ZGDJCDPFSA-N
XLogP3.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene with MolForge

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Related Compounds

5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 134526188
(6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 134526196
[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
CID 166880712
(1R,6R,14S)-N-(cyclopropylmethyl)-N-ethyl-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 118899854
(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293

Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene?
The IUPAC name of (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene (CID 130206816) is (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene.
What is the SMILES notation for (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene?
The canonical SMILES for (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene is COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCC3C)[C@H]1O5.
What is the InChIKey of (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene?
The InChIKey is OAURMMHIMXYJRW-ZGDJCDPFSA-N. The full InChI is InChI=1S/C20H22O3/c1-11-8-9-20-14-5-7-16(22-3)19(20)23-18-15(21-2)6-4-12(17(18)20)10-13(11)14/h4-7,11,13,19H,8-10H2,1-3H3/t11?,13-,19-,20-/m0/s1.
What are the key properties of (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene?
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene has a molecular weight of 310.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene is sourced from PubChem (CID 130206816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).