2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane

C26H42O2 — CID 70409338

IUPAC2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane
SMILESC=CCC[C@H]1C(=C)C[C@@H]2[C@@H]1CC[C@H]2C=C[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C26H42O2/c1-4-6-8-11-22(28-26-13-9-10-18-27-26)16-14-21-15-17-24-23(12-7-5-2)20(3)19-25(21)24/h5,14,16,21-26H,2-4,6-13,15,17-19H2,1H3/t21-,22+,23+,24-,25+,26?/m1/s1
InChIKeyCTCVGIOWINVRLQ-SWNTYUTLSA-N
MW386.62 g/mol
LogP7.22
Rot. Bonds11

About 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane

2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane (PubChem CID 70409338) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane
PubChem CID70409338
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane
SMILESC=CCC[C@H]1C(=C)C[C@@H]2[C@@H]1CC[C@H]2C=C[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C26H42O2/c1-4-6-8-11-22(28-26-13-9-10-18-27-26)16-14-21-15-17-24-23(12-7-5-2)20(3)19-25(21)24/h5,14,16,21-26H,2-4,6-13,15,17-19H2,1H3/t21-,22+,23+,24-,25+,26?/m1/s1
InChIKeyCTCVGIOWINVRLQ-SWNTYUTLSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane?
The IUPAC name of 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane (CID 70409338) is 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane.
What is the SMILES notation for 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane?
The canonical SMILES for 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane is C=CCC[C@H]1C(=C)C[C@@H]2[C@@H]1CC[C@H]2C=C[C@H](CCCCC)OC1CCCCO1.
What is the InChIKey of 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane?
The InChIKey is CTCVGIOWINVRLQ-SWNTYUTLSA-N. The full InChI is InChI=1S/C26H42O2/c1-4-6-8-11-22(28-26-13-9-10-18-27-26)16-14-21-15-17-24-23(12-7-5-2)20(3)19-25(21)24/h5,14,16,21-26H,2-4,6-13,15,17-19H2,1H3/t21-,22+,23+,24-,25+,26?/m1/s1.
What are the key properties of 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane?
2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane has a molecular weight of 386.62 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1S,3aS,4R,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxyoxane is sourced from PubChem (CID 70409338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).