(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one

C14H22O3 — CID 10911602

IUPAC(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
SMILESCOCO[C@H]1CC[C@@]23C[C@@H]1C[C@@H]2CCCC3=O
InChIInChI=1S/C14H22O3/c1-16-9-17-12-5-6-14-8-10(12)7-11(14)3-2-4-13(14)15/h10-12H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1
InChIKeyMSKFAALBTMGNPI-ZJQBRPOHSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds3

About (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one

(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one (PubChem CID 10911602) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one.

Molecular Properties

Compound Name(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
PubChem CID10911602
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
SMILESCOCO[C@H]1CC[C@@]23C[C@@H]1C[C@@H]2CCCC3=O
InChIInChI=1S/C14H22O3/c1-16-9-17-12-5-6-14-8-10(12)7-11(14)3-2-4-13(14)15/h10-12H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1
InChIKeyMSKFAALBTMGNPI-ZJQBRPOHSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one
CID 10070072
(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one
CID 11069572
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
(4R,5S)-4-methoxyspiro[4.6]undecan-11-one
CID 10726571
methyl (3R,5R,6R)-6-methyl-10-oxospiro[4.5]decane-3-carboxylate
CID 135041714
(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
CID 53311043
(4R,5S)-5-cyclopentyl-4-(methoxymethoxy)oxolan-2-one
CID 10398333
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10584052
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
CID 586685

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one?
The IUPAC name of (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one (CID 10911602) is (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one.
What is the SMILES notation for (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one?
The canonical SMILES for (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one is COCO[C@H]1CC[C@@]23C[C@@H]1C[C@@H]2CCCC3=O.
What is the InChIKey of (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one?
The InChIKey is MSKFAALBTMGNPI-ZJQBRPOHSA-N. The full InChI is InChI=1S/C14H22O3/c1-16-9-17-12-5-6-14-8-10(12)7-11(14)3-2-4-13(14)15/h10-12H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1.
What are the key properties of (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one?
(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one is sourced from PubChem (CID 10911602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).