(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

C19H26O5 — CID 101384768

IUPAC(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]32
InChIInChI=1S/C19H26O5/c1-12-5-6-13-9-24-19(21-4)14(20)7-8-18(12,15(13)19)16-22-10-17(2,3)11-23-16/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13-,15+,18+,19-/m1/s1
InChIKeyXFNWOKZTSQTJMS-VULJSJLBSA-N
MW334.41 g/mol
LogP2.32
Rot. Bonds2

About (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 101384768) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID101384768
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]32
InChIInChI=1S/C19H26O5/c1-12-5-6-13-9-24-19(21-4)14(20)7-8-18(12,15(13)19)16-22-10-17(2,3)11-23-16/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13-,15+,18+,19-/m1/s1
InChIKeyXFNWOKZTSQTJMS-VULJSJLBSA-N
XLogP2.32
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 ≤ 52.32
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 (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 101384768) is (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is CO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@](C4OCC(C)(C)CO4)(C=CC1=O)[C@H]32.
What is the InChIKey of (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is XFNWOKZTSQTJMS-VULJSJLBSA-N. The full InChI is InChI=1S/C19H26O5/c1-12-5-6-13-9-24-19(21-4)14(20)7-8-18(12,15(13)19)16-22-10-17(2,3)11-23-16/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13-,15+,18+,19-/m1/s1.
What are the key properties of (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-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 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 101384768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).