(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

C16H22O4 — CID 170990189

IUPAC(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESCC=CC=CC=C[C@@]12OC[C@H](C)[C@H]3OC[C@@](O)(CO1)[C@H]32
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyULKBZYCWYBXPQZ-ZVDSWSACSA-N
MW278.35 g/mol
LogP1.81
Rot. Bonds3

About (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 170990189) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID170990189
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESCC=CC=CC=C[C@@]12OC[C@H](C)[C@H]3OC[C@@](O)(CO1)[C@H]32
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyULKBZYCWYBXPQZ-ZVDSWSACSA-N
XLogP1.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Streptoglyceride A
CID 139591180
Streptoglyceride B
CID 139591181
Streptoglyceride E
CID 170990188
Streptoglyceride G
CID 170990190
Streptoglyceride H
CID 170990191
7-Hepta-1,3,5-trienyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
CID 162973233
(3aR,4aR,5R,8aR,8bR)-8a-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062532
(3aR,4aR,5R,8aR,8bR)-8a-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062731
(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062733
(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 54036644
(1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
CID 166964017
(1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
CID 166964030

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 170990189) is (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is CC=CC=CC=C[C@@]12OC[C@H](C)[C@H]3OC[C@@](O)(CO1)[C@H]32.
What is the InChIKey of (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is ULKBZYCWYBXPQZ-ZVDSWSACSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 278.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,10S,11S)-7-hepta-1,3,5-trienyl-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 170990189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).