7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one

C23H32O7 — CID 156848862

IUPAC7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)OC1C2(C(C)CO)OC2C2OC23C2(C)CCC4=C(COC4=O)C2COC13C
InChIInChI=1S/C23H32O7/c1-11(2)28-19-21(5)23(17(30-23)16-22(19,29-16)12(3)8-24)20(4)7-6-13-14(9-26-18(13)25)15(20)10-27-21/h11-12,15-17,19,24H,6-10H2,1-5H3
InChIKeyOKULPXUUDGINBL-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.76
Rot. Bonds4

About 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one

7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one (PubChem CID 156848862) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one.

Molecular Properties

Compound Name7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
PubChem CID156848862
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)OC1C2(C(C)CO)OC2C2OC23C2(C)CCC4=C(COC4=O)C2COC13C
InChIInChI=1S/C23H32O7/c1-11(2)28-19-21(5)23(17(30-23)16-22(19,29-16)12(3)8-24)20(4)7-6-13-14(9-26-18(13)25)15(20)10-27-21/h11-12,15-17,19,24H,6-10H2,1-5H3
InChIKeyOKULPXUUDGINBL-UHFFFAOYSA-N
XLogP1.76
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The IUPAC name of 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one (CID 156848862) is 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one.
What is the SMILES notation for 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The canonical SMILES for 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one is CC(C)OC1C2(C(C)CO)OC2C2OC23C2(C)CCC4=C(COC4=O)C2COC13C.
What is the InChIKey of 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The InChIKey is OKULPXUUDGINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-11(2)28-19-21(5)23(17(30-23)16-22(19,29-16)12(3)8-24)20(4)7-6-13-14(9-26-18(13)25)15(20)10-27-21/h11-12,15-17,19,24H,6-10H2,1-5H3.
What are the key properties of 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one has a molecular weight of 420.50 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one is sourced from PubChem (CID 156848862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).