(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane

C13H16O2 — CID 126605387

IUPAC(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane
SMILESCC1OC2C3C4C(CC3[C@@H]12)C1C2O[C@H]2C41
InChIInChI=1S/C13H16O2/c1-3-6-4-2-5-7(8(4)11(6)14-3)10-9(5)12-13(10)15-12/h3-13H,2H2,1H3/t3?,4?,5?,6-,7?,8?,9?,10?,11?,12?,13+/m1/s1
InChIKeyQBELCMPESVIKGL-HLKDBMSPSA-N
MW204.27 g/mol
LogP1.30
Rot. Bonds

About (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane

(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane (PubChem CID 126605387) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane.

Molecular Properties

Compound Name(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane
PubChem CID126605387
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane
SMILESCC1OC2C3C4C(CC3[C@@H]12)C1C2O[C@H]2C41
InChIInChI=1S/C13H16O2/c1-3-6-4-2-5-7(8(4)11(6)14-3)10-9(5)12-13(10)15-12/h3-13H,2H2,1H3/t3?,4?,5?,6-,7?,8?,9?,10?,11?,12?,13+/m1/s1
InChIKeyQBELCMPESVIKGL-HLKDBMSPSA-N
XLogP1.30
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737
5,12-dioxaheptacyclo[7.6.1.02,8.03,7.04,6.010,15.011,13]hexadecane
CID 123198267
(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane
CID 10845554
11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
CID 123539864
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
5-oxahexacyclo[5.4.0.02,11.03,9.04,6.08,10]undecane
CID 13056304
(3R,4S,6R,7S,8S,9S,11S,12S)-5,10-dioxahexacyclo[6.4.0.02,7.03,12.04,6.09,11]dodecane
CID 99954925
5-methyl-6-(3-methyloxiran-2-yl)bicyclo[2.2.1]heptan-2-ol
CID 89051022
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
(1S,2S,3S,5R,6S,7S,8S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonan-8-ol
CID 10654283
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064

Frequently Asked Questions

What is the IUPAC name of (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane?
The IUPAC name of (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane (CID 126605387) is (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane.
What is the SMILES notation for (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane?
The canonical SMILES for (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane is CC1OC2C3C4C(CC3[C@@H]12)C1C2O[C@H]2C41.
What is the InChIKey of (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane?
The InChIKey is QBELCMPESVIKGL-HLKDBMSPSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-6-4-2-5-7(8(4)11(6)14-3)10-9(5)12-13(10)15-12/h3-13H,2H2,1H3/t3?,4?,5?,6-,7?,8?,9?,10?,11?,12?,13+/m1/s1.
What are the key properties of (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane?
(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane has a molecular weight of 204.27 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane is sourced from PubChem (CID 126605387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).