(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

C22H29NO3 — CID 139351509

IUPAC(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
SMILESC=CCN1CC[C@@]23c4c(C)ccc(OC)c4O[C@@H]2C(=C)CC[C@]3(O)[C@@H]1C
InChIInChI=1S/C22H29NO3/c1-6-12-23-13-11-21-18-14(2)7-8-17(25-5)19(18)26-20(21)15(3)9-10-22(21,24)16(23)4/h6-8,16,20,24H,1,3,9-13H2,2,4-5H3/t16-,20+,21+,22-/m0/s1
InChIKeyDQBDDFIOHDRCPE-ZJQURUERSA-N
MW355.48 g/mol
LogP3.36
Rot. Bonds3

About (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

(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 (PubChem CID 139351509) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139351509
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(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
SMILESC=CCN1CC[C@@]23c4c(C)ccc(OC)c4O[C@@H]2C(=C)CC[C@]3(O)[C@@H]1C
InChIInChI=1S/C22H29NO3/c1-6-12-23-13-11-21-18-14(2)7-8-17(25-5)19(18)26-20(21)15(3)9-10-22(21,24)16(23)4/h6-8,16,20,24H,1,3,9-13H2,2,4-5H3/t16-,20+,21+,22-/m0/s1
InChIKeyDQBDDFIOHDRCPE-ZJQURUERSA-N
XLogP3.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(4R,4aS,7aR,12bS)-4a-hydroxy-3-prop-2-enyl-9-trimethylsilyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163323129
(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 70966225
(4R,4aS,7aR,12bS,13S)-4a,13-dihydroxy-9-methoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10498393
(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
2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid
CID 71189721
(4aS,7aR,12bS)-9-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethoxy]-4a-hydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118480163
[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate
CID 10387449
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42631354
(4R,4aS,7aR,12bS)-4a,13-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 139025660
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
CID 155208464

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@@]23c4c(C)ccc(OC)c4O[C@@H]2C(=C)CC[C@]3(O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is DQBDDFIOHDRCPE-ZJQURUERSA-N. The full InChI is InChI=1S/C22H29NO3/c1-6-12-23-13-11-21-18-14(2)7-8-17(25-5)19(18)26-20(21)15(3)9-10-22(21,24)16(23)4/h6-8,16,20,24H,1,3,9-13H2,2,4-5H3/t16-,20+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139351509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).