(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane

C20H38O — CID 59101265

IUPAC(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane
SMILESCCC1O[C@@H](/C=C\[C@H](C)[C@H](C)[C@H](C)CC)C(C)C(C)[C@H]1C
InChIInChI=1S/C20H38O/c1-9-13(3)15(5)14(4)11-12-20-18(8)16(6)17(7)19(10-2)21-20/h11-20H,9-10H2,1-8H3/b12-11-/t13-,14+,15-,16?,17-,18?,19?,20+/m1/s1
InChIKeyWSRCOZRAHJQZFK-OJTSVPIOSA-N
MW294.52 g/mol
LogP5.95
Rot. Bonds6

About (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane

(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane (PubChem CID 59101265) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane.

Molecular Properties

Compound Name(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane
PubChem CID59101265
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane
SMILESCCC1O[C@@H](/C=C\[C@H](C)[C@H](C)[C@H](C)CC)C(C)C(C)[C@H]1C
InChIInChI=1S/C20H38O/c1-9-13(3)15(5)14(4)11-12-20-18(8)16(6)17(7)19(10-2)21-20/h11-20H,9-10H2,1-8H3/b12-11-/t13-,14+,15-,16?,17-,18?,19?,20+/m1/s1
InChIKeyWSRCOZRAHJQZFK-OJTSVPIOSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane?
The IUPAC name of (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane (CID 59101265) is (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane.
What is the SMILES notation for (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane?
The canonical SMILES for (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane is CCC1O[C@@H](/C=C\[C@H](C)[C@H](C)[C@H](C)CC)C(C)C(C)[C@H]1C.
What is the InChIKey of (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane?
The InChIKey is WSRCOZRAHJQZFK-OJTSVPIOSA-N. The full InChI is InChI=1S/C20H38O/c1-9-13(3)15(5)14(4)11-12-20-18(8)16(6)17(7)19(10-2)21-20/h11-20H,9-10H2,1-8H3/b12-11-/t13-,14+,15-,16?,17-,18?,19?,20+/m1/s1.
What are the key properties of (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane?
(3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane has a molecular weight of 294.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-ethyl-3,4,5-trimethyl-6-[(Z,3S,4R,5R)-3,4,5-trimethylhept-1-enyl]oxane is sourced from PubChem (CID 59101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).