3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

C18H30O3 — CID 134604821

IUPAC3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1
InChIInChI=1S/C18H30O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h12,15-19H,2-3,5-11H2,1,4H3/t12-,15-,16+,17+,18+/m1/s1
InChIKeyZPLLZVCCXKARDZ-JGRFCZEVSA-N
MW294.44 g/mol
LogP3.62
Rot. Bonds6

About 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (PubChem CID 134604821) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
PubChem CID134604821
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1
InChIInChI=1S/C18H30O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h12,15-19H,2-3,5-11H2,1,4H3/t12-,15-,16+,17+,18+/m1/s1
InChIKeyZPLLZVCCXKARDZ-JGRFCZEVSA-N
XLogP3.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (CID 134604821) is 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is C=C1C[C@H](CCCO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1.
What is the InChIKey of 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The InChIKey is ZPLLZVCCXKARDZ-JGRFCZEVSA-N. The full InChI is InChI=1S/C18H30O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h12,15-19H,2-3,5-11H2,1,4H3/t12-,15-,16+,17+,18+/m1/s1.
What are the key properties of 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol has a molecular weight of 294.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 134604821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).