3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol

C35H47NO7 — CID 70962520

IUPAC3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)C(O)c3ccccc3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C35H47NO7/c1-3-5-17-39-27-14-13-25-20-28(36(4-2)21-23-11-12-23)34(42-22-26(37)31(38)24-9-7-6-8-10-24)15-16-35(40-18-19-41-35)33-30(34)29(25)32(27)43-33/h6-10,13-14,23,26,28,30-31,33,37-38H,3-5,11-12,15-22H2,1-2H3/t26?,28-,30?,31?,33-,34-/m1/s1
InChIKeyIDDLPIVJGUZMJH-AWBVPXMRSA-N
MW593.76 g/mol
LogP4.75
Rot. Bonds13

About 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol

3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol (PubChem CID 70962520) has the molecular formula C35H47NO7 and a molecular weight of 593.76 g/mol. Its IUPAC name is 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol
PubChem CID70962520
Molecular FormulaC35H47NO7
Molecular Weight593.76 g/mol
Exact Mass593.34
IUPAC Name3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol
SMILESCCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)C(O)c3ccccc3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2
InChIInChI=1S/C35H47NO7/c1-3-5-17-39-27-14-13-25-20-28(36(4-2)21-23-11-12-23)34(42-22-26(37)31(38)24-9-7-6-8-10-24)15-16-35(40-18-19-41-35)33-30(34)29(25)32(27)43-33/h6-10,13-14,23,26,28,30-31,33,37-38H,3-5,11-12,15-22H2,1-2H3/t26?,28-,30?,31?,33-,34-/m1/s1
InChIKeyIDDLPIVJGUZMJH-AWBVPXMRSA-N
XLogP4.75
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.76
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol?
The IUPAC name of 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol (CID 70962520) is 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol.
What is the SMILES notation for 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol?
The canonical SMILES for 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol is CCCCOc1ccc2c3c1O[C@@H]1C3[C@@](OCC(O)C(O)c3ccccc3)(CCC13OCCO3)[C@H](N(CC)CC1CC1)C2.
What is the InChIKey of 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol?
The InChIKey is IDDLPIVJGUZMJH-AWBVPXMRSA-N. The full InChI is InChI=1S/C35H47NO7/c1-3-5-17-39-27-14-13-25-20-28(36(4-2)21-23-11-12-23)34(42-22-26(37)31(38)24-9-7-6-8-10-24)15-16-35(40-18-19-41-35)33-30(34)29(25)32(27)43-33/h6-10,13-14,23,26,28,30-31,33,37-38H,3-5,11-12,15-22H2,1-2H3/t26?,28-,30?,31?,33-,34-/m1/s1.
What are the key properties of 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol?
3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol has a molecular weight of 593.76 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'R,5'S,6'R)-11'-butoxy-6'-[cyclopropylmethyl(ethyl)amino]spiro[1,3-dioxolane-2,2'-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene]-5'-yl]oxy-1-phenylpropane-1,2-diol is sourced from PubChem (CID 70962520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).