(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione

C20H24O4 — CID 162916956

IUPAC(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
SMILESCC1=C2[C@H](C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@]34O[C@H]24)OC1=O
InChIInChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1
InChIKeyFEPYBCIIYOUFFF-SVEKWQSASA-N
MW328.41 g/mol
LogP2.97
Rot. Bonds

About (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione

(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione (PubChem CID 162916956) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione.

Molecular Properties

Compound Name(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
PubChem CID162916956
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
SMILESCC1=C2[C@H](C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@]34O[C@H]24)OC1=O
InChIInChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1
InChIKeyFEPYBCIIYOUFFF-SVEKWQSASA-N
XLogP2.97
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione?
The IUPAC name of (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione (CID 162916956) is (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione.
What is the SMILES notation for (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione?
The canonical SMILES for (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione is CC1=C2[C@H](C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@]34O[C@H]24)OC1=O.
What is the InChIKey of (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione?
The InChIKey is FEPYBCIIYOUFFF-SVEKWQSASA-N. The full InChI is InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1.
What are the key properties of (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione?
(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione has a molecular weight of 328.41 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione is sourced from PubChem (CID 162916956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).