(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione

C19H22O3 — CID 101394770

IUPAC(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
SMILESCOC1=C(C(C)C)C2=C(C[C@@H]3C(=C2)C=CC(=O)C3(C)C)C1=O
InChIInChI=1S/C19H22O3/c1-10(2)16-12-8-11-6-7-15(20)19(3,4)14(11)9-13(12)17(21)18(16)22-5/h6-8,10,14H,9H2,1-5H3/t14-/m1/s1
InChIKeyOUUAVYINSHSCGO-CQSZACIVSA-N
MW298.38 g/mol
LogP3.53
Rot. Bonds2

About (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione

(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione (PubChem CID 101394770) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione.

Molecular Properties

Compound Name(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
PubChem CID101394770
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
SMILESCOC1=C(C(C)C)C2=C(C[C@@H]3C(=C2)C=CC(=O)C3(C)C)C1=O
InChIInChI=1S/C19H22O3/c1-10(2)16-12-8-11-6-7-15(20)19(3,4)14(11)9-13(12)17(21)18(16)22-5/h6-8,10,14H,9H2,1-5H3/t14-/m1/s1
InChIKeyOUUAVYINSHSCGO-CQSZACIVSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione with MolForge

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Related Compounds

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 13917509
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
Taiwaniaquinone G
CID 25199270
Taiwaniaquinone H
CID 44597340
(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10706468
5-(Cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183879
(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
CID 58587141
Heliotropinone A
CID 10402654
2,3-Dimethoxy-10a-methyl-8-methylene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
CID 10447644

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione?
The IUPAC name of (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione (CID 101394770) is (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione.
What is the SMILES notation for (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione?
The canonical SMILES for (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione is COC1=C(C(C)C)C2=C(C[C@@H]3C(=C2)C=CC(=O)C3(C)C)C1=O.
What is the InChIKey of (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione?
The InChIKey is OUUAVYINSHSCGO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22O3/c1-10(2)16-12-8-11-6-7-15(20)19(3,4)14(11)9-13(12)17(21)18(16)22-5/h6-8,10,14H,9H2,1-5H3/t14-/m1/s1.
What are the key properties of (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione?
(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione has a molecular weight of 298.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione is sourced from PubChem (CID 101394770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).