(1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione

C29H38O5 — CID 101416780

About (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione

(1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione (PubChem CID 101416780) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione.

Molecular Properties

• Compound Name: (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione
• PubChem CID: 101416780
• Molecular Formula: C29H38O5
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.27
• IUPAC Name: (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione
• SMILES: CC1(C)OC1C1CC([C@@H]2CC[C@]34C[C@]23CC[C@H]2[C@H]4C(=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]23C)=CO1
• InChI: InChI=1S/C29H38O5/c1-25(2)21-13-19(30)23-18(27(21,5)9-8-22(31)33-25)7-10-28-15-29(23,28)11-6-17(28)16-12-20(32-14-16)24-26(3,4)34-24/h8-9,14,17-18,20-21,23-24H,6-7,10-13,15H2,1-5H3/t17-,18-,20?,21-,23-,24?,27+,28+,29+/m0/s1
• InChIKey: SJHHXAVHRCKADP-JOXRNYKPSA-N
• XLogP: 5.14
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione?

The IUPAC name of (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione (CID 101416780) is (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione.

What is the SMILES notation for (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione?

The canonical SMILES for (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione is CC1(C)OC1C1CC([C@@H]2CC[C@]34C[C@]23CC[C@H]2[C@H]4C(=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]23C)=CO1.

What is the InChIKey of (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione?

The InChIKey is SJHHXAVHRCKADP-JOXRNYKPSA-N. The full InChI is InChI=1S/C29H38O5/c1-25(2)21-13-19(30)23-18(27(21,5)9-8-22(31)33-25)7-10-28-15-29(23,28)11-6-17(28)16-12-20(32-14-16)24-26(3,4)34-24/h8-9,14,17-18,20-21,23-24H,6-7,10-13,15H2,1-5H3/t17-,18-,20?,21-,23-,24?,27+,28+,29+/m0/s1.

What are the key properties of (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione?

(1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione has a molecular weight of 466.62 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione is sourced from PubChem (CID 101416780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).