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

C19H24O4 — CID 102168235

IUPAC(1S,2S,9S,11R)-13,13-dimethyl-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)CCO[C@]431)C2=O
InChIInChI=1S/C19H24O4/c1-11(2)5-7-18-16(21)12-9-13-14(20)6-8-22-19(13,18)15(10-12)17(3,4)23-18/h5,9,12,15H,6-8,10H2,1-4H3/t12-,15+,18+,19-/m1/s1
InChIKeyPTEGOVNASYRXFW-NHAHKUSKSA-N
MW316.40 g/mol
LogP2.76
Rot. Bonds2

About (1S,2S,9S,11R)-13,13-dimethyl-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)-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (PubChem CID 102168235) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,2S,9S,11R)-13,13-dimethyl-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)-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
PubChem CID102168235
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1S,2S,9S,11R)-13,13-dimethyl-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)CCO[C@]431)C2=O
InChIInChI=1S/C19H24O4/c1-11(2)5-7-18-16(21)12-9-13-14(20)6-8-22-19(13,18)15(10-12)17(3,4)23-18/h5,9,12,15H,6-8,10H2,1-4H3/t12-,15+,18+,19-/m1/s1
InChIKeyPTEGOVNASYRXFW-NHAHKUSKSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.76
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)-13,13-dimethyl-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)-13,13-dimethyl-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)-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (CID 102168235) is (1S,2S,9S,11R)-13,13-dimethyl-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)-13,13-dimethyl-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)-13,13-dimethyl-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)CCO[C@]431)C2=O.
What is the InChIKey of (1S,2S,9S,11R)-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The InChIKey is PTEGOVNASYRXFW-NHAHKUSKSA-N. The full InChI is InChI=1S/C19H24O4/c1-11(2)5-7-18-16(21)12-9-13-14(20)6-8-22-19(13,18)15(10-12)17(3,4)23-18/h5,9,12,15H,6-8,10H2,1-4H3/t12-,15+,18+,19-/m1/s1.
What are the key properties of (1S,2S,9S,11R)-13,13-dimethyl-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)-13,13-dimethyl-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 316.40 g/mol, XLogP of 2.76, 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)-13,13-dimethyl-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 102168235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).