(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene

C18H30O2 — CID 102001195

IUPAC(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene
SMILESCOCO[C@@H]1/C=C(\C)CC[C@H]2CCC[C@@H]2C/C=C(\C)C1
InChIInChI=1S/C18H30O2/c1-14-7-9-16-5-4-6-17(16)10-8-15(2)12-18(11-14)20-13-19-3/h7,12,16-18H,4-6,8-11,13H2,1-3H3/b14-7+,15-12+/t16-,17-,18+/m1/s1
InChIKeyADLMIIUEGYPLEE-SDUQZQMUSA-N
MW278.44 g/mol
LogP4.86
Rot. Bonds3

About (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene

(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene (PubChem CID 102001195) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene.

Molecular Properties

Compound Name(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene
PubChem CID102001195
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene
SMILESCOCO[C@@H]1/C=C(\C)CC[C@H]2CCC[C@@H]2C/C=C(\C)C1
InChIInChI=1S/C18H30O2/c1-14-7-9-16-5-4-6-17(16)10-8-15(2)12-18(11-14)20-13-19-3/h7,12,16-18H,4-6,8-11,13H2,1-3H3/b14-7+,15-12+/t16-,17-,18+/m1/s1
InChIKeyADLMIIUEGYPLEE-SDUQZQMUSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene with MolForge

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Related Compounds

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CID 130351223
tetrakis(1,4-bis(4-methylcyclohexyl)cyclohexane);pentakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene;molecular hydrogen;dodecahydrate
CID 161058057
(3S)-1-ethenyl-3-(methoxymethoxy)cyclohexene
CID 100956681
(4aR,8aS)-6-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 131176066
2-[(1R,4aS,8aR)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl]ethanol
CID 23243128
2-(4-methylcyclohex-3-en-1-yl)oxirane
CID 140666756
2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane
CID 174788349
1-methyl-4-propylcyclohexene
CID 102055246
2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 176921529
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
6-(methoxymethoxy)-1-nitrocyclohexene
CID 542393
2-(3-methylcyclobut-2-en-1-yl)oxyethanol
CID 174957767

Frequently Asked Questions

What is the IUPAC name of (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene?
The IUPAC name of (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene (CID 102001195) is (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene.
What is the SMILES notation for (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene?
The canonical SMILES for (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene is COCO[C@@H]1/C=C(\C)CC[C@H]2CCC[C@@H]2C/C=C(\C)C1.
What is the InChIKey of (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene?
The InChIKey is ADLMIIUEGYPLEE-SDUQZQMUSA-N. The full InChI is InChI=1S/C18H30O2/c1-14-7-9-16-5-4-6-17(16)10-8-15(2)12-18(11-14)20-13-19-3/h7,12,16-18H,4-6,8-11,13H2,1-3H3/b14-7+,15-12+/t16-,17-,18+/m1/s1.
What are the key properties of (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene?
(3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene has a molecular weight of 278.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,8S,9E,12aR)-8-(methoxymethoxy)-6,10-dimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulene is sourced from PubChem (CID 102001195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).