(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C19H24O5 — CID 132578734

IUPAC(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24O5/c1-18(2)21-14-13(11-10-12-8-6-5-7-9-12)20-17-16(15(14)22-18)23-19(3,4)24-17/h5-11,13-17H,1-4H3/b11-10+/t13-,14+,15+,16-,17-/m1/s1
InChIKeyNBKDJVHEVQTVLS-KUPMKIAMSA-N
MW332.40 g/mol
LogP3.10
Rot. Bonds2

About (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 132578734) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID132578734
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24O5/c1-18(2)21-14-13(11-10-12-8-6-5-7-9-12)20-17-16(15(14)22-18)23-19(3,4)24-17/h5-11,13-17H,1-4H3/b11-10+/t13-,14+,15+,16-,17-/m1/s1
InChIKeyNBKDJVHEVQTVLS-KUPMKIAMSA-N
XLogP3.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

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CID 45783238
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Rosarin
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CID 73631
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CID 24982849
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CID 3340349
2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol
CID 75130937
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
CID 154497373
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
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CID 104646

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 132578734) is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is NBKDJVHEVQTVLS-KUPMKIAMSA-N. The full InChI is InChI=1S/C19H24O5/c1-18(2)21-14-13(11-10-12-8-6-5-7-9-12)20-17-16(15(14)22-18)23-19(3,4)24-17/h5-11,13-17H,1-4H3/b11-10+/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 332.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 132578734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).