(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane

C20H30O3 — CID 143984467

IUPAC(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane
SMILESC=CC(CC(=C)C)O[C@H]1C=C(C)C2CC(=O)C(C)=CC2O1.CC
InChIInChI=1S/C18H24O3.C2H6/c1-6-14(7-11(2)3)20-18-9-12(4)15-10-16(19)13(5)8-17(15)21-18;1-2/h6,8-9,14-15,17-18H,1-2,7,10H2,3-5H3;1-2H3/t14?,15?,17?,18-;/m1./s1
InChIKeyPCSNMPCHMGQTMZ-MEONDOOASA-N
MW318.46 g/mol
LogP4.76
Rot. Bonds5

About (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane

(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane (PubChem CID 143984467) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane.

Molecular Properties

Compound Name(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane
PubChem CID143984467
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane
SMILESC=CC(CC(=C)C)O[C@H]1C=C(C)C2CC(=O)C(C)=CC2O1.CC
InChIInChI=1S/C18H24O3.C2H6/c1-6-14(7-11(2)3)20-18-9-12(4)15-10-16(19)13(5)8-17(15)21-18;1-2/h6,8-9,14-15,17-18H,1-2,7,10H2,3-5H3;1-2H3/t14?,15?,17?,18-;/m1./s1
InChIKeyPCSNMPCHMGQTMZ-MEONDOOASA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
CID 172460278
(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 56929817
(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 123776414
4-(Fluoromethyl)-7-methyl-2-(3-methylbut-3-enoxy)-2,4a,5,8a-tetrahydrochromen-6-one
CID 144343976
3-[(4,7-Dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
CID 169186239
(6S,8S,9R)-3,5,9,11-tetramethyl-2,8-di(propan-2-yl)-1,7-dioxaspiro[5.5]undeca-2,10-dien-4-one
CID 11681076
2-dodecoxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 20036396
6-(2-methylpropyl)-2-octoxy-2H-pyran-5-one
CID 20036399
2-octoxy-6-propan-2-yl-2H-pyran-5-one
CID 20036417
(2Z,6Z)-5-(1-ethoxyethoxy)-2-methyl-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164370
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
CID 46207173
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate
CID 46207176

Frequently Asked Questions

What is the IUPAC name of (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane?
The IUPAC name of (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane (CID 143984467) is (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane.
What is the SMILES notation for (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane?
The canonical SMILES for (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane is C=CC(CC(=C)C)O[C@H]1C=C(C)C2CC(=O)C(C)=CC2O1.CC.
What is the InChIKey of (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane?
The InChIKey is PCSNMPCHMGQTMZ-MEONDOOASA-N. The full InChI is InChI=1S/C18H24O3.C2H6/c1-6-14(7-11(2)3)20-18-9-12(4)15-10-16(19)13(5)8-17(15)21-18;1-2/h6,8-9,14-15,17-18H,1-2,7,10H2,3-5H3;1-2H3/t14?,15?,17?,18-;/m1./s1.
What are the key properties of (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane?
(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane has a molecular weight of 318.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane is sourced from PubChem (CID 143984467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).