(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione

C20H28O3 — CID 164666357

IUPAC(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)[C@@H]3C(C=C4C[C@@H](C)CC[C@@H]42)C(=O)O[C@@H]31
InChIInChI=1S/C20H28O3/c1-10(2)13-9-16(21)20(4)15-6-5-11(3)7-12(15)8-14-17(20)18(13)23-19(14)22/h8,10-11,13-15,17-18H,5-7,9H2,1-4H3/t11-,13-,14?,15-,17+,18+,20-/m0/s1
InChIKeyGQNFIWJHVSUEGH-MDOLBUFISA-N
MW316.44 g/mol
LogP3.77
Rot. Bonds1

About (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione

(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione (PubChem CID 164666357) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione.

Molecular Properties

Compound Name(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione
PubChem CID164666357
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)[C@@H]3C(C=C4C[C@@H](C)CC[C@@H]42)C(=O)O[C@@H]31
InChIInChI=1S/C20H28O3/c1-10(2)13-9-16(21)20(4)15-6-5-11(3)7-12(15)8-14-17(20)18(13)23-19(14)22/h8,10-11,13-15,17-18H,5-7,9H2,1-4H3/t11-,13-,14?,15-,17+,18+,20-/m0/s1
InChIKeyGQNFIWJHVSUEGH-MDOLBUFISA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione?
The IUPAC name of (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione (CID 164666357) is (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione.
What is the SMILES notation for (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione?
The canonical SMILES for (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione is CC(C)[C@@H]1CC(=O)[C@@]2(C)[C@@H]3C(C=C4C[C@@H](C)CC[C@@H]42)C(=O)O[C@@H]31.
What is the InChIKey of (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione?
The InChIKey is GQNFIWJHVSUEGH-MDOLBUFISA-N. The full InChI is InChI=1S/C20H28O3/c1-10(2)13-9-16(21)20(4)15-6-5-11(3)7-12(15)8-14-17(20)18(13)23-19(14)22/h8,10-11,13-15,17-18H,5-7,9H2,1-4H3/t11-,13-,14?,15-,17+,18+,20-/m0/s1.
What are the key properties of (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione?
(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione has a molecular weight of 316.44 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione is sourced from PubChem (CID 164666357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).