(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

C20H26O4 — CID 57399200

IUPAC(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)CC(C)O[C@]431)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3/t12?,13-,16+,19+,20-/m1/s1
InChIKeyREMHECGSDXLQKX-QVWRPPTISA-N
MW330.42 g/mol
LogP3.15
Rot. Bonds2

About (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (PubChem CID 57399200) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.

Molecular Properties

Compound Name(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
PubChem CID57399200
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)CC(C)O[C@]431)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3/t12?,13-,16+,19+,20-/m1/s1
InChIKeyREMHECGSDXLQKX-QVWRPPTISA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The IUPAC name of (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (CID 57399200) is (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.
What is the SMILES notation for (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The canonical SMILES for (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)CC(C)O[C@]431)C2=O.
What is the InChIKey of (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The InChIKey is REMHECGSDXLQKX-QVWRPPTISA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3/t12?,13-,16+,19+,20-/m1/s1.
What are the key properties of (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione has a molecular weight of 330.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is sourced from PubChem (CID 57399200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).