6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C12H16O3 — CID 141045357

IUPAC6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=C(OC)CC2CCCC(=O)C2=C1
InChIInChI=1S/C12H16O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h7-8H,3-6H2,1-2H3
InChIKeyBBZXEWROFJGNTD-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds2

About 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 141045357) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID141045357
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=C(OC)CC2CCCC(=O)C2=C1
InChIInChI=1S/C12H16O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h7-8H,3-6H2,1-2H3
InChIKeyBBZXEWROFJGNTD-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
4,4a,5,6-Tetrahydro-7-methoxy-2(3H)-naphthalenone
CID 12229722
6-(difluoromethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 118609110
3,7-Dimethyl-5,6,7,8-tetrahydroisochromen-1-one
CID 122378222
7,7-Dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione
CID 134856157
methyl (4aS,8aR)-4-methyl-7-oxo-5,6,8,8a-tetrahydro-4aH-naphthalene-1-carboxylate
CID 162415222
Methyl 1,5,6,7,8,8a-hexahydro-2-naphthalenecarboxylate
CID 13551732
(8R,8aR)-4-methoxy-2,8,8a-trimethyl-5,6,7,8-tetrahydronaphthalen-1-one
CID 101985862
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
7-methoxy-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-one
CID 13905843
Cyclohexen-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)methanone
CID 17785148
5,6-dimethoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one
CID 20396551

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 141045357) is 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is COC1=C(OC)CC2CCCC(=O)C2=C1.
What is the InChIKey of 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is BBZXEWROFJGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 141045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).