(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

C19H26O5 — CID 11537322

IUPAC(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@]3(C)C=CC[C@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]23
InChIInChI=1S/C19H26O5/c1-16(2)10-22-15(23-11-16)18-8-5-7-17(3)12-24-19(21-4,14(17)18)13(20)6-9-18/h5-7,9,14-15H,8,10-12H2,1-4H3/t14-,17+,18+,19+/m1/s1
InChIKeyFNULQVBCPMIJBN-FCLVOEFKSA-N
MW334.41 g/mol
LogP2.47
Rot. Bonds2

About (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 11537322) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID11537322
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@]3(C)C=CC[C@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]23
InChIInChI=1S/C19H26O5/c1-16(2)10-22-15(23-11-16)18-8-5-7-17(3)12-24-19(21-4,14(17)18)13(20)6-9-18/h5-7,9,14-15H,8,10-12H2,1-4H3/t14-,17+,18+,19+/m1/s1
InChIKeyFNULQVBCPMIJBN-FCLVOEFKSA-N
XLogP2.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 11537322) is (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is CO[C@]12OC[C@]3(C)C=CC[C@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]23.
What is the InChIKey of (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is FNULQVBCPMIJBN-FCLVOEFKSA-N. The full InChI is InChI=1S/C19H26O5/c1-16(2)10-22-15(23-11-16)18-8-5-7-17(3)12-24-19(21-4,14(17)18)13(20)6-9-18/h5-7,9,14-15H,8,10-12H2,1-4H3/t14-,17+,18+,19+/m1/s1.
What are the key properties of (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one has a molecular weight of 334.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 11537322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).