(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol

C15H22O5 — CID 16681666

IUPAC(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol
SMILESC=C1CO[C@]2(O)C[C@H](C)[C@H]3C[C@H]4O[C@@]4(C)[C@@H](O)[C@@H]3[C@]12O
InChIInChI=1S/C15H22O5/c1-7-5-14(17)15(18,8(2)6-19-14)11-9(7)4-10-13(3,20-10)12(11)16/h7,9-12,16-18H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,14+,15+/m0/s1
InChIKeyOMSVOJWCTSOIHP-RYIMXZBNSA-N
MW282.34 g/mol
LogP0.19
Rot. Bonds

About (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol

(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol (PubChem CID 16681666) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol.

Molecular Properties

Compound Name(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol
PubChem CID16681666
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol
SMILESC=C1CO[C@]2(O)C[C@H](C)[C@H]3C[C@H]4O[C@@]4(C)[C@@H](O)[C@@H]3[C@]12O
InChIInChI=1S/C15H22O5/c1-7-5-14(17)15(18,8(2)6-19-14)11-9(7)4-10-13(3,20-10)12(11)16/h7,9-12,16-18H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,14+,15+/m0/s1
InChIKeyOMSVOJWCTSOIHP-RYIMXZBNSA-N
XLogP0.19
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol?
The IUPAC name of (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol (CID 16681666) is (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol.
What is the SMILES notation for (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol?
The canonical SMILES for (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol is C=C1CO[C@]2(O)C[C@H](C)[C@H]3C[C@H]4O[C@@]4(C)[C@@H](O)[C@@H]3[C@]12O.
What is the InChIKey of (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol?
The InChIKey is OMSVOJWCTSOIHP-RYIMXZBNSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-5-14(17)15(18,8(2)6-19-14)11-9(7)4-10-13(3,20-10)12(11)16/h7,9-12,16-18H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol?
(1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol has a molecular weight of 282.34 g/mol, XLogP of 0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8S,9R,11R,13S,14S)-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-2,6,14-triol is sourced from PubChem (CID 16681666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).