(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol

C21H25NO4 — CID 46877685

IUPAC(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
SMILESOc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4
InChIInChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21(24)6-5-19(11-25-19)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18?,19?,20+,21?/m1/s1
InChIKeyIOCPLHBVEWTIOU-VIGBBQHNSA-N
MW355.43 g/mol
LogP1.73
Rot. Bonds2

About (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol

(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol (PubChem CID 46877685) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol.

Molecular Properties

Compound Name(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
PubChem CID46877685
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
SMILESOc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4
InChIInChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21(24)6-5-19(11-25-19)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18?,19?,20+,21?/m1/s1
InChIKeyIOCPLHBVEWTIOU-VIGBBQHNSA-N
XLogP1.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol with MolForge

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Related Compounds

3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11,15-diol
CID 44565774
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(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
(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,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,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxolane]-9-carboxamide
CID 161375929

Frequently Asked Questions

What is the IUPAC name of (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol?
The IUPAC name of (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol (CID 46877685) is (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol.
What is the SMILES notation for (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol?
The canonical SMILES for (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol is Oc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4.
What is the InChIKey of (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol?
The InChIKey is IOCPLHBVEWTIOU-VIGBBQHNSA-N. The full InChI is InChI=1S/C21H25NO4/c23-14-4-3-13-9-15-21(24)6-5-19(11-25-19)18-20(21,16(13)17(14)26-18)7-8-22(15)10-12-1-2-12/h3-4,12,15,18,23-24H,1-2,5-11H2/t15-,18?,19?,20+,21?/m1/s1.
What are the key properties of (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol?
(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol has a molecular weight of 355.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol is sourced from PubChem (CID 46877685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).