(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C17H28O4 — CID 11289461

IUPAC(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCOCO[C@@H](C)[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1
InChIInChI=1S/C17H28O4/c1-10(2)13-7-6-11(3)14-8-15(12(4)20-9-19-5)21-17(18)16(13)14/h6,10,12-16H,7-9H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyCFMIHADCHPMPTH-ZVDSWSACSA-N
MW296.41 g/mol
LogP3.17
Rot. Bonds5

About (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 11289461) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID11289461
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCOCO[C@@H](C)[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1
InChIInChI=1S/C17H28O4/c1-10(2)13-7-6-11(3)14-8-15(12(4)20-9-19-5)21-17(18)16(13)14/h6,10,12-16H,7-9H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyCFMIHADCHPMPTH-ZVDSWSACSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 11289461) is (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is COCO[C@@H](C)[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1.
What is the InChIKey of (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is CFMIHADCHPMPTH-ZVDSWSACSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)13-7-6-11(3)14-8-15(12(4)20-9-19-5)21-17(18)16(13)14/h6,10,12-16H,7-9H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 296.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 11289461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).