(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C16H22O4 — CID 10588656

IUPAC(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCOC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(COC)[C@H]1C=C[C@]2(C)O1
InChIInChI=1S/C16H22O4/c1-13-7-5-12(19-13)16(10-18-4)14(2)8-6-11(20-14)15(13,16)9-17-3/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,13+,14+,15+,16+/m1/s1
InChIKeyKAAAOXHGPDNAQG-LGFJLYTPSA-N
MW278.35 g/mol
LogP1.71
Rot. Bonds4

About (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (PubChem CID 10588656) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.

Molecular Properties

Compound Name(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
PubChem CID10588656
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCOC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(COC)[C@H]1C=C[C@]2(C)O1
InChIInChI=1S/C16H22O4/c1-13-7-5-12(19-13)16(10-18-4)14(2)8-6-11(20-14)15(13,16)9-17-3/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,13+,14+,15+,16+/m1/s1
InChIKeyKAAAOXHGPDNAQG-LGFJLYTPSA-N
XLogP1.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The IUPAC name of (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (CID 10588656) is (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.
What is the SMILES notation for (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The canonical SMILES for (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is COC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(COC)[C@H]1C=C[C@]2(C)O1.
What is the InChIKey of (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The InChIKey is KAAAOXHGPDNAQG-LGFJLYTPSA-N. The full InChI is InChI=1S/C16H22O4/c1-13-7-5-12(19-13)16(10-18-4)14(2)8-6-11(20-14)15(13,16)9-17-3/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,13+,14+,15+,16+/m1/s1.
What are the key properties of (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
(1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene has a molecular weight of 278.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7R,8R)-2,7-bis(methoxymethyl)-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is sourced from PubChem (CID 10588656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).