(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol

C20H32O3 — CID 134939953

IUPAC(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CCC(C)(O3)[C@@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-19(4,21)15-8-9-20(5,23-15)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19+,20?/m1/s1
InChIKeyVYEDTAFUFNTUOQ-VSFUQSDSSA-N
MW320.47 g/mol
LogP3.70
Rot. Bonds1

About (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol

(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol (PubChem CID 134939953) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol.

Molecular Properties

Compound Name(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
PubChem CID134939953
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CCC(C)(O3)[C@@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-19(4,21)15-8-9-20(5,23-15)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19+,20?/m1/s1
InChIKeyVYEDTAFUFNTUOQ-VSFUQSDSSA-N
XLogP3.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol with MolForge

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Related Compounds

(1S,2R,6R,7R,8S,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12,13-triol
CID 163028292
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol
CID 139092520
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
CID 11408058
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
(1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 25244198
1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 519779

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The IUPAC name of (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol (CID 134939953) is (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol.
What is the SMILES notation for (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The canonical SMILES for (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CCC(C)(O3)[C@@H]2O1.
What is the InChIKey of (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The InChIKey is VYEDTAFUFNTUOQ-VSFUQSDSSA-N. The full InChI is InChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-19(4,21)15-8-9-20(5,23-15)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19+,20?/m1/s1.
What are the key properties of (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol has a molecular weight of 320.47 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol is sourced from PubChem (CID 134939953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).