(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol

C21H27NO3 — CID 138654738

IUPAC(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
SMILESC=C1CC[C@@]2(O)CCc3ccc(O)c4c3[C@@]2(CCNCC2CC2)[C@H]1O4
InChIInChI=1S/C21H27NO3/c1-13-6-8-20(24)9-7-15-4-5-16(23)18-17(15)21(20,19(13)25-18)10-11-22-12-14-2-3-14/h4-5,14,19,22-24H,1-3,6-12H2/t19-,20+,21-/m0/s1
InChIKeyDFFNDRNYHSSITI-HBMCJLEFSA-N
MW341.45 g/mol
LogP2.81
Rot. Bonds5

About (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol

(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol (PubChem CID 138654738) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol.

Molecular Properties

Compound Name(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
PubChem CID138654738
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
SMILESC=C1CC[C@@]2(O)CCc3ccc(O)c4c3[C@@]2(CCNCC2CC2)[C@H]1O4
InChIInChI=1S/C21H27NO3/c1-13-6-8-20(24)9-7-15-4-5-16(23)18-17(15)21(20,19(13)25-18)10-11-22-12-14-2-3-14/h4-5,14,19,22-24H,1-3,6-12H2/t19-,20+,21-/m0/s1
InChIKeyDFFNDRNYHSSITI-HBMCJLEFSA-N
XLogP2.81
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol with MolForge

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Related Compounds

7-[cyclopropylmethyl(ethyl)amino]-13-ethyl-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol
CID 91254385
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;iodomethane
CID 25256052
6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 46216743
(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
CID 46232166
(4R,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide
CID 68812613
(4R,12bS)-6-(cyclopropylmethyl)-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 67702475
(4R,4aS,7aS,12bS)-3-[dideuterio-(1-deuteriocyclopropyl)methyl]-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 71750904

Frequently Asked Questions

What is the IUPAC name of (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The IUPAC name of (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol (CID 138654738) is (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol.
What is the SMILES notation for (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The canonical SMILES for (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol is C=C1CC[C@@]2(O)CCc3ccc(O)c4c3[C@@]2(CCNCC2CC2)[C@H]1O4.
What is the InChIKey of (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
The InChIKey is DFFNDRNYHSSITI-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-6-8-20(24)9-7-15-4-5-16(23)18-17(15)21(20,19(13)25-18)10-11-22-12-14-2-3-14/h4-5,14,19,22-24H,1-3,6-12H2/t19-,20+,21-/m0/s1.
What are the key properties of (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol?
(8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol has a molecular weight of 341.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12S,13S)-13-[2-(cyclopropylmethylamino)ethyl]-11-methylidene-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,8-diol is sourced from PubChem (CID 138654738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).