(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

C20H34O4 — CID 163028292

IUPAC(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
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@H]2O1
InChIInChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14+,15+,16-,17-,18+,19-,20+/m1/s1
InChIKeyBEAXQAULPSVWQY-GGDZEVDPSA-N
MW338.49 g/mol
LogP2.66
Rot. Bonds1

About (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

(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 (PubChem CID 163028292) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163028292
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(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
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@H]2O1
InChIInChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14+,15+,16-,17-,18+,19-,20+/m1/s1
InChIKeyBEAXQAULPSVWQY-GGDZEVDPSA-N
XLogP2.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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,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
(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,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
[(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
[(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,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
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
[(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,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
[(1R,2R,5S,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-5-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
CID 163113463

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is BEAXQAULPSVWQY-GGDZEVDPSA-N. The full InChI is InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14+,15+,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.49 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163028292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).