(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one

C19H30O3 — CID 134974365

IUPAC(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one
SMILESC=C/C=C\[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C19H30O3/c1-7-8-9-13(2)18(21-6)15(4)12-16(5)19-14(3)10-11-17(20)22-19/h7-9,12-15,18-19H,1,10-11H2,2-6H3/b9-8-,16-12+/t13-,14+,15-,18-,19-/m0/s1
InChIKeyCNDOOVXWGUBKQE-IRLPIDLHSA-N
MW306.45 g/mol
LogP4.30
Rot. Bonds7

About (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one

(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one (PubChem CID 134974365) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one
PubChem CID134974365
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one
SMILESC=C/C=C\[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C19H30O3/c1-7-8-9-13(2)18(21-6)15(4)12-16(5)19-14(3)10-11-17(20)22-19/h7-9,12-15,18-19H,1,10-11H2,2-6H3/b9-8-,16-12+/t13-,14+,15-,18-,19-/m0/s1
InChIKeyCNDOOVXWGUBKQE-IRLPIDLHSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one?
The IUPAC name of (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one (CID 134974365) is (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one.
What is the SMILES notation for (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one?
The canonical SMILES for (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one is C=C/C=C\[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C.
What is the InChIKey of (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one?
The InChIKey is CNDOOVXWGUBKQE-IRLPIDLHSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-8-9-13(2)18(21-6)15(4)12-16(5)19-14(3)10-11-17(20)22-19/h7-9,12-15,18-19H,1,10-11H2,2-6H3/b9-8-,16-12+/t13-,14+,15-,18-,19-/m0/s1.
What are the key properties of (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one?
(5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(2E,4S,5S,6S,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one is sourced from PubChem (CID 134974365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).