(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one

C14H18O2 — CID 139054009

IUPAC(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one
SMILESCO[C@H]1[C@H]2C(=O)[C@@H]3[C@@H]4[C@H]2[C@H]2CC[C@@H]4[C@@]2(C)[C@H]13
InChIInChI=1S/C14H18O2/c1-14-5-3-4-6(14)8-7(5)9-11(14)13(16-2)10(8)12(9)15/h5-11,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-,13-,14+/m0/s1
InChIKeyMKRDQPIKHIANQG-QARJHKPMSA-N
MW218.30 g/mol
LogP1.74
Rot. Bonds1

About (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one

(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one (PubChem CID 139054009) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one
PubChem CID139054009
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one
SMILESCO[C@H]1[C@H]2C(=O)[C@@H]3[C@@H]4[C@H]2[C@H]2CC[C@@H]4[C@@]2(C)[C@H]13
InChIInChI=1S/C14H18O2/c1-14-5-3-4-6(14)8-7(5)9-11(14)13(16-2)10(8)12(9)15/h5-11,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-,13-,14+/m0/s1
InChIKeyMKRDQPIKHIANQG-QARJHKPMSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one with MolForge

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Related Compounds

2-methylpentacyclo[6.4.0.02,10.03,7.04,9]dodecane
CID 147978015
(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
CID 10247945
10,14,14-trimethylheptacyclo[10.5.0.02,5.03,17.04,9.06,10.011,16]heptadecane
CID 163559824
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
(1R,5R,7S)-1-hydroxy-7-methoxybicyclo[3.2.0]heptan-6-one
CID 130754981
(1S,5S,7R)-1-hydroxy-7-methoxybicyclo[3.2.0]heptan-6-one
CID 178195285
methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
CID 124911261
(1S,7S,8S,9S)-9-hydroxy-6,7,10,10-tetramethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 15433007
(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 10911852
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
(1R,2S,5S,7S,8S)-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 15516754
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one?
The IUPAC name of (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one (CID 139054009) is (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one.
What is the SMILES notation for (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one?
The canonical SMILES for (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one is CO[C@H]1[C@H]2C(=O)[C@@H]3[C@@H]4[C@H]2[C@H]2CC[C@@H]4[C@@]2(C)[C@H]13.
What is the InChIKey of (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one?
The InChIKey is MKRDQPIKHIANQG-QARJHKPMSA-N. The full InChI is InChI=1S/C14H18O2/c1-14-5-3-4-6(14)8-7(5)9-11(14)13(16-2)10(8)12(9)15/h5-11,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-,13-,14+/m0/s1.
What are the key properties of (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one?
(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one has a molecular weight of 218.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one is sourced from PubChem (CID 139054009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).