3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol

C33H41NO7 — CID 69094609

IUPAC3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol
SMILESOCC(O)COC12CCC(C3OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C33H41NO7/c35-18-24(36)20-40-33-11-10-25(31-37-14-15-38-31)30-32(33)12-13-34(17-21-6-7-21)27(33)16-23-8-9-26(29(41-30)28(23)32)39-19-22-4-2-1-3-5-22/h1-5,8-9,21,24-25,27,30-31,35-36H,6-7,10-20H2/t24?,25?,27-,30+,32+,33?/m1/s1
InChIKeyUJUIIPQMDOMJIE-UUJBMHOVSA-N
MW563.69 g/mol
LogP3.20
Rot. Bonds10

About 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol

3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol (PubChem CID 69094609) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol
PubChem CID69094609
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol
SMILESOCC(O)COC12CCC(C3OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C33H41NO7/c35-18-24(36)20-40-33-11-10-25(31-37-14-15-38-31)30-32(33)12-13-34(17-21-6-7-21)27(33)16-23-8-9-26(29(41-30)28(23)32)39-19-22-4-2-1-3-5-22/h1-5,8-9,21,24-25,27,30-31,35-36H,6-7,10-20H2/t24?,25?,27-,30+,32+,33?/m1/s1
InChIKeyUJUIIPQMDOMJIE-UUJBMHOVSA-N
XLogP3.20
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol (CID 69094609) is 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol is OCC(O)COC12CCC(C3OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol?
The InChIKey is UJUIIPQMDOMJIE-UUJBMHOVSA-N. The full InChI is InChI=1S/C33H41NO7/c35-18-24(36)20-40-33-11-10-25(31-37-14-15-38-31)30-32(33)12-13-34(17-21-6-7-21)27(33)16-23-8-9-26(29(41-30)28(23)32)39-19-22-4-2-1-3-5-22/h1-5,8-9,21,24-25,27,30-31,35-36H,6-7,10-20H2/t24?,25?,27-,30+,32+,33?/m1/s1.
What are the key properties of 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol?
3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol has a molecular weight of 563.69 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 69094609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).