(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C16H15NO4 — CID 57380980

IUPAC(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C16H15NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-4,11,14,17-18,20H,5-7H2/t11-,14+,15?,16-/m1/s1
InChIKeyWJZVCRUPHQAKSZ-PJZSOBHLSA-N
MW285.30 g/mol
LogP0.18
Rot. Bonds

About (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 57380980) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID57380980
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C16H15NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-4,11,14,17-18,20H,5-7H2/t11-,14+,15?,16-/m1/s1
InChIKeyWJZVCRUPHQAKSZ-PJZSOBHLSA-N
XLogP0.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
CID 162123330
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 100981783
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
(1S,5R,13S,19R)-8-hydroxy-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-2,7,9,11-tetraen-4-one
CID 15605737
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 57380980) is (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is WJZVCRUPHQAKSZ-PJZSOBHLSA-N. The full InChI is InChI=1S/C16H15NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-4,11,14,17-18,20H,5-7H2/t11-,14+,15?,16-/m1/s1.
What are the key properties of (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 285.30 g/mol, XLogP of 0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 57380980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).