(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one

C19H30O3 — CID 11623695

IUPAC(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one
SMILESCOCOC1C/C(C)=C\C[C@]2(C)CCC=C2C(=O)C[C@H](C)C1
InChIInChI=1S/C19H30O3/c1-14-7-9-19(3)8-5-6-17(19)18(20)12-15(2)11-16(10-14)22-13-21-4/h6-7,15-16H,5,8-13H2,1-4H3/b14-7-/t15-,16?,19+/m1/s1
InChIKeyFUXASOFLQBXJSL-IJLQFUNDSA-N
MW306.45 g/mol
LogP4.43
Rot. Bonds3

About (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one

(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one (PubChem CID 11623695) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one.

Molecular Properties

Compound Name(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one
PubChem CID11623695
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one
SMILESCOCOC1C/C(C)=C\C[C@]2(C)CCC=C2C(=O)C[C@H](C)C1
InChIInChI=1S/C19H30O3/c1-14-7-9-19(3)8-5-6-17(19)18(20)12-15(2)11-16(10-14)22-13-21-4/h6-7,15-16H,5,8-13H2,1-4H3/b14-7-/t15-,16?,19+/m1/s1
InChIKeyFUXASOFLQBXJSL-IJLQFUNDSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one
CID 14355670
1-(4-Methoxy-7,7-dimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
CID 21606038
(4aS,5S)-5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12161116
(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
CID 67990394
(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one
CID 67990428
2-Ethyl-4-methyl-4-(2-propyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
CID 70998728
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
1-(Methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
CID 77393214
5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one
CID 77393238
5-(Methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 85435827

Frequently Asked Questions

What is the IUPAC name of (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one?
The IUPAC name of (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one (CID 11623695) is (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one.
What is the SMILES notation for (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one?
The canonical SMILES for (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one is COCOC1C/C(C)=C\C[C@]2(C)CCC=C2C(=O)C[C@H](C)C1.
What is the InChIKey of (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one?
The InChIKey is FUXASOFLQBXJSL-IJLQFUNDSA-N. The full InChI is InChI=1S/C19H30O3/c1-14-7-9-19(3)8-5-6-17(19)18(20)12-15(2)11-16(10-14)22-13-21-4/h6-7,15-16H,5,8-13H2,1-4H3/b14-7-/t15-,16?,19+/m1/s1.
What are the key properties of (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one?
(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one has a molecular weight of 306.45 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one is sourced from PubChem (CID 11623695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).