(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

C18H26O2 — CID 10778737

IUPAC(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESC#CC[C@@H](C)/C=C(C)\C=C\[C@@H]1CC=C[C@@H](OC(C)C)O1
InChIInChI=1S/C18H26O2/c1-6-8-15(4)13-16(5)11-12-17-9-7-10-18(20-17)19-14(2)3/h1,7,10-15,17-18H,8-9H2,2-5H3/b12-11+,16-13-/t15-,17+,18+/m1/s1
InChIKeyMRPSIKJEPGPLLT-ZSGSLFOFSA-N
MW274.40 g/mol
LogP4.24
Rot. Bonds6

About (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (PubChem CID 10778737) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
PubChem CID10778737
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESC#CC[C@@H](C)/C=C(C)\C=C\[C@@H]1CC=C[C@@H](OC(C)C)O1
InChIInChI=1S/C18H26O2/c1-6-8-15(4)13-16(5)11-12-17-9-7-10-18(20-17)19-14(2)3/h1,7,10-15,17-18H,8-9H2,2-5H3/b12-11+,16-13-/t15-,17+,18+/m1/s1
InChIKeyMRPSIKJEPGPLLT-ZSGSLFOFSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (CID 10778737) is (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is C#CC[C@@H](C)/C=C(C)\C=C\[C@@H]1CC=C[C@@H](OC(C)C)O1.
What is the InChIKey of (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The InChIKey is MRPSIKJEPGPLLT-ZSGSLFOFSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-8-15(4)13-16(5)11-12-17-9-7-10-18(20-17)19-14(2)3/h1,7,10-15,17-18H,8-9H2,2-5H3/b12-11+,16-13-/t15-,17+,18+/m1/s1.
What are the key properties of (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
(2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran has a molecular weight of 274.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(1E,3Z,5R)-3,5-dimethylocta-1,3-dien-7-ynyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 10778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).