(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one

C21H28O5 — CID 162803519

IUPAC(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(OCC=C(C)CCC=C(C)C)cc(O)c2c1C[C@H](C)OC2=O
InChIInChI=1S/C21H28O5/c1-13(2)7-6-8-14(3)9-10-25-18-12-17(22)19-16(20(18)24-5)11-15(4)26-21(19)23/h7,9,12,15,22H,6,8,10-11H2,1-5H3/t15-/m0/s1
InChIKeyMOMMXCDOMXCEJA-HNNXBMFYSA-N
MW360.45 g/mol
LogP4.57
Rot. Bonds7

About (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one

(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 162803519) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID162803519
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(OCC=C(C)CCC=C(C)C)cc(O)c2c1C[C@H](C)OC2=O
InChIInChI=1S/C21H28O5/c1-13(2)7-6-8-14(3)9-10-25-18-12-17(22)19-16(20(18)24-5)11-15(4)26-21(19)23/h7,9,12,15,22H,6,8,10-11H2,1-5H3/t15-/m0/s1
InChIKeyMOMMXCDOMXCEJA-HNNXBMFYSA-N
XLogP4.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 122184714
5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 139585020
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 70251836
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one (CID 162803519) is (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one is COc1c(OCC=C(C)CCC=C(C)C)cc(O)c2c1C[C@H](C)OC2=O.
What is the InChIKey of (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is MOMMXCDOMXCEJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28O5/c1-13(2)7-6-8-14(3)9-10-25-18-12-17(22)19-16(20(18)24-5)11-15(4)26-21(19)23/h7,9,12,15,22H,6,8,10-11H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 360.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162803519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).