(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

C15H24O — CID 22832144

IUPAC(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
SMILESC[C@H]1CC[C@H]2O[C@]23CCC2C(C2(C)C)[C@]13C
InChIInChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3/t9-,10?,11+,12?,14-,15+/m0/s1
InChIKeyUYPPHUAQDGUVKN-PONCNYBZSA-N
MW220.36 g/mol
LogP3.63
Rot. Bonds

About (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane (PubChem CID 22832144) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane.

Molecular Properties

Compound Name(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
PubChem CID22832144
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
SMILESC[C@H]1CC[C@H]2O[C@]23CCC2C(C2(C)C)[C@]13C
InChIInChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3/t9-,10?,11+,12?,14-,15+/m0/s1
InChIKeyUYPPHUAQDGUVKN-PONCNYBZSA-N
XLogP3.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 5326390
1,1,7,7a-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-3a-ol
CID 162969440
(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
CID 23425386
(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
CID 74051498
1',5',6,6-tetramethylspiro[bicyclo[3.1.0]hexane-2,6'-cyclohexene]
CID 176698525
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469
[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate
CID 163013449
(1aS,4S,4aS,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,4a,5,6,7,7b-octahydro-1aH-cyclopropa[e]azulen-7a-ol
CID 162899416
1,2,6,7,7-pentamethylbicyclo[3.2.0]heptane
CID 123302088
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
(9R)-7,7,13-trimethyl-6,8-dioxatricyclo[7.4.0.01,5]tridecane
CID 135037220

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane?
The IUPAC name of (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane (CID 22832144) is (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane.
What is the SMILES notation for (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane?
The canonical SMILES for (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane is C[C@H]1CC[C@H]2O[C@]23CCC2C(C2(C)C)[C@]13C.
What is the InChIKey of (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane?
The InChIKey is UYPPHUAQDGUVKN-PONCNYBZSA-N. The full InChI is InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3/t9-,10?,11+,12?,14-,15+/m0/s1.
What are the key properties of (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane?
(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane has a molecular weight of 220.36 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane is sourced from PubChem (CID 22832144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).