(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

C20H27NO3 — CID 134526072

IUPAC(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
SMILESCOc1ccc2c3c1OC1[C@H](O)CC[C@H]([C@@H](NCC4CC4)C2)C31C
InChIInChI=1S/C20H27NO3/c1-20-13-6-7-15(22)19(20)24-18-16(23-2)8-5-12(17(18)20)9-14(13)21-10-11-3-4-11/h5,8,11,13-15,19,21-22H,3-4,6-7,9-10H2,1-2H3/t13-,14+,15-,19?,20?/m1/s1
InChIKeyDMCRWQLGKRMYJY-HMPNUMLOSA-N
MW329.44 g/mol
LogP2.41
Rot. Bonds4

About (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

(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 (PubChem CID 134526072) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134526072
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(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
SMILESCOc1ccc2c3c1OC1[C@H](O)CC[C@H]([C@@H](NCC4CC4)C2)C31C
InChIInChI=1S/C20H27NO3/c1-20-13-6-7-15(22)19(20)24-18-16(23-2)8-5-12(17(18)20)9-14(13)21-10-11-3-4-11/h5,8,11,13-15,19,21-22H,3-4,6-7,9-10H2,1-2H3/t13-,14+,15-,19?,20?/m1/s1
InChIKeyDMCRWQLGKRMYJY-HMPNUMLOSA-N
XLogP2.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
CID 142605813
(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
CID 10543348
(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
(4R,4aR,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1OC1[C@H](O)CC[C@H]([C@@H](NCC4CC4)C2)C31C.
What is the InChIKey of (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?
The InChIKey is DMCRWQLGKRMYJY-HMPNUMLOSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20-13-6-7-15(22)19(20)24-18-16(23-2)8-5-12(17(18)20)9-14(13)21-10-11-3-4-11/h5,8,11,13-15,19,21-22H,3-4,6-7,9-10H2,1-2H3/t13-,14+,15-,19?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134526072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).