(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one

C19H28O3 — CID 100948931

IUPAC(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
SMILESCCO[C@H]1C[C@H]2CC[C@H](C3=CCC(C)(C)CC3)C(=O)C2=CO1
InChIInChI=1S/C19H28O3/c1-4-21-17-11-14-5-6-15(18(20)16(14)12-22-17)13-7-9-19(2,3)10-8-13/h7,12,14-15,17H,4-6,8-11H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyKMPGBCHUQXTCPG-BFYDXBDKSA-N
MW304.43 g/mol
LogP4.39
Rot. Bonds3

About (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one

(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one (PubChem CID 100948931) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one.

Molecular Properties

Compound Name(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
PubChem CID100948931
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
SMILESCCO[C@H]1C[C@H]2CC[C@H](C3=CCC(C)(C)CC3)C(=O)C2=CO1
InChIInChI=1S/C19H28O3/c1-4-21-17-11-14-5-6-15(18(20)16(14)12-22-17)13-7-9-19(2,3)10-8-13/h7,12,14-15,17H,4-6,8-11H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyKMPGBCHUQXTCPG-BFYDXBDKSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.39
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

(3R,4aS)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 134897873
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 159702131
(5S,5aR,6S,9aS)-5-ethoxy-9,9-dimethyl-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
CID 170070098
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 14262305
(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
CID 15518895
(4aR,7R)-7-(methoxymethoxymethyl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439612
(4aS,7S)-7-(methoxymethoxymethyl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439613
(4aR,7S)-7-(methoxymethoxymethyl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439614
(4aS,7R)-7-(methoxymethoxymethyl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439615
(4aR,7R)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439616
(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439617

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The IUPAC name of (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one (CID 100948931) is (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one.
What is the SMILES notation for (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The canonical SMILES for (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one is CCO[C@H]1C[C@H]2CC[C@H](C3=CCC(C)(C)CC3)C(=O)C2=CO1.
What is the InChIKey of (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The InChIKey is KMPGBCHUQXTCPG-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-21-17-11-14-5-6-15(18(20)16(14)12-22-17)13-7-9-19(2,3)10-8-13/h7,12,14-15,17H,4-6,8-11H2,1-3H3/t14-,15-,17-/m1/s1.
What are the key properties of (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one has a molecular weight of 304.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one is sourced from PubChem (CID 100948931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).