(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one

C14H21IO3 — CID 134993487

IUPAC(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=C\I
InChIInChI=1S/C14H21IO3/c1-10(5-4-8-15)13(17-3)9-12-7-6-11(2)14(16)18-12/h4-5,8,11-13H,6-7,9H2,1-3H3/b8-4-,10-5+/t11-,12+,13+/m1/s1
InChIKeyNSDLVHNCPYOYNA-RJUJTENLSA-N
MW364.22 g/mol
LogP3.63
Rot. Bonds5

About (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one

(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one (PubChem CID 134993487) has the molecular formula C14H21IO3 and a molecular weight of 364.22 g/mol. Its IUPAC name is (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
PubChem CID134993487
Molecular FormulaC14H21IO3
Molecular Weight364.22 g/mol
Exact Mass364.05
IUPAC Name(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=C\I
InChIInChI=1S/C14H21IO3/c1-10(5-4-8-15)13(17-3)9-12-7-6-11(2)14(16)18-12/h4-5,8,11-13H,6-7,9H2,1-3H3/b8-4-,10-5+/t11-,12+,13+/m1/s1
InChIKeyNSDLVHNCPYOYNA-RJUJTENLSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
CID 146682554
(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
CID 162899911
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
CID 14734012
(3R,6S)-6-[(2S,3E,5E)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
CID 16037683
(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795826
(3R,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795827
(3R,5R,6S)-3,5-dimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]oxane-2,4-dione
CID 101456226
(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal
CID 134897834
[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate
CID 134953659
6-[(2E,7Z)-5-methoxy-4,6-dimethyldeca-2,7,9-trien-2-yl]-5-methyloxan-2-one
CID 134974361
(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
methyl 2-[(2S,5R,6R)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
CID 162415718

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one?
The IUPAC name of (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one (CID 134993487) is (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one.
What is the SMILES notation for (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one?
The canonical SMILES for (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one is CO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=C\I.
What is the InChIKey of (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one?
The InChIKey is NSDLVHNCPYOYNA-RJUJTENLSA-N. The full InChI is InChI=1S/C14H21IO3/c1-10(5-4-8-15)13(17-3)9-12-7-6-11(2)14(16)18-12/h4-5,8,11-13H,6-7,9H2,1-3H3/b8-4-,10-5+/t11-,12+,13+/m1/s1.
What are the key properties of (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one?
(3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one has a molecular weight of 364.22 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2S,3E,5Z)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one is sourced from PubChem (CID 134993487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).