(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol

C20H25NO3 — CID 134526025

IUPAC(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
SMILESC=CCN[C@H]1Cc2ccc(OC)c3c2C2(C)[C@H](O3)C(=C)CC[C@]12O
InChIInChI=1S/C20H25NO3/c1-5-10-21-15-11-13-6-7-14(23-4)17-16(13)19(3)18(24-17)12(2)8-9-20(15,19)22/h5-7,15,18,21-22H,1-2,8-11H2,3-4H3/t15-,18+,19?,20-/m0/s1
InChIKeyTVSOQQAYGUJFRU-NEHXDQOVSA-N
MW327.42 g/mol
LogP2.50
Rot. Bonds4

About (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol

(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol (PubChem CID 134526025) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol.

Molecular Properties

Compound Name(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
PubChem CID134526025
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
SMILESC=CCN[C@H]1Cc2ccc(OC)c3c2C2(C)[C@H](O3)C(=C)CC[C@]12O
InChIInChI=1S/C20H25NO3/c1-5-10-21-15-11-13-6-7-14(23-4)17-16(13)19(3)18(24-17)12(2)8-9-20(15,19)22/h5-7,15,18,21-22H,1-2,8-11H2,3-4H3/t15-,18+,19?,20-/m0/s1
InChIKeyTVSOQQAYGUJFRU-NEHXDQOVSA-N
XLogP2.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol with MolForge

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Related Compounds

(1R,5R,6S)-11-methoxy-14-methyl-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 134525959
(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58480338
(4S,4aR,7aR,12bR)-9-methoxy-4,12-dimethyl-7-methylidene-3-prop-2-enyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-4a-ol
CID 139351509
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 126682460
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol?
The IUPAC name of (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol (CID 134526025) is (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol.
What is the SMILES notation for (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol?
The canonical SMILES for (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol is C=CCN[C@H]1Cc2ccc(OC)c3c2C2(C)[C@H](O3)C(=C)CC[C@]12O.
What is the InChIKey of (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol?
The InChIKey is TVSOQQAYGUJFRU-NEHXDQOVSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-10-21-15-11-13-6-7-14(23-4)17-16(13)19(3)18(24-17)12(2)8-9-20(15,19)22/h5-7,15,18,21-22H,1-2,8-11H2,3-4H3/t15-,18+,19?,20-/m0/s1.
What are the key properties of (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol?
(1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol has a molecular weight of 327.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-11-methoxy-14-methyl-2-methylidene-6-(prop-2-enylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol is sourced from PubChem (CID 134526025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).