ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen

C25H40O4 — CID 160502019

IUPACethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen
SMILESCC.CC#C[C@@H]1C=C[C@H](C)[C@@H](CC)O1.CC#C[C@@H]1C=C[C@H](C)[C@@H](COC(C)=O)O1.[H][H]
InChIInChI=1S/C12H16O3.C11H16O.C2H6.H2/c1-4-5-11-7-6-9(2)12(15-11)8-14-10(3)13;1-4-6-10-8-7-9(3)11(5-2)12-10;1-2;/h6-7,9,11-12H,8H2,1-3H3;7-11H,5H2,1-3H3;1-2H3;1H/t9-,11+,12+;9-,10+,11+;;/m00../s1
InChIKeyQRXHXCYBYYQKBB-BVKBVVSPSA-N
MW404.59 g/mol
LogP5.18
Rot. Bonds3

About ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen

ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen (PubChem CID 160502019) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen.

Molecular Properties

Compound Nameethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen
PubChem CID160502019
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nameethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen
SMILESCC.CC#C[C@@H]1C=C[C@H](C)[C@@H](CC)O1.CC#C[C@@H]1C=C[C@H](C)[C@@H](COC(C)=O)O1.[H][H]
InChIInChI=1S/C12H16O3.C11H16O.C2H6.H2/c1-4-5-11-7-6-9(2)12(15-11)8-14-10(3)13;1-4-6-10-8-7-9(3)11(5-2)12-10;1-2;/h6-7,9,11-12H,8H2,1-3H3;7-11H,5H2,1-3H3;1-2H3;1H/t9-,11+,12+;9-,10+,11+;;/m00../s1
InChIKeyQRXHXCYBYYQKBB-BVKBVVSPSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen?
The IUPAC name of ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen (CID 160502019) is ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen.
What is the SMILES notation for ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen?
The canonical SMILES for ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen is CC.CC#C[C@@H]1C=C[C@H](C)[C@@H](CC)O1.CC#C[C@@H]1C=C[C@H](C)[C@@H](COC(C)=O)O1.[H][H].
What is the InChIKey of ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen?
The InChIKey is QRXHXCYBYYQKBB-BVKBVVSPSA-N. The full InChI is InChI=1S/C12H16O3.C11H16O.C2H6.H2/c1-4-5-11-7-6-9(2)12(15-11)8-14-10(3)13;1-4-6-10-8-7-9(3)11(5-2)12-10;1-2;/h6-7,9,11-12H,8H2,1-3H3;7-11H,5H2,1-3H3;1-2H3;1H/t9-,11+,12+;9-,10+,11+;;/m00../s1.
What are the key properties of ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen?
ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen has a molecular weight of 404.59 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen is sourced from PubChem (CID 160502019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).