(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione

C15H18O7 — CID 162998638

IUPAC(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
SMILESC[C@@H]1[C@@H](O)C=C2[C@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7+,9+,10+,13+,14+,15-/m1/s1
InChIKeyHXUUMNXQBBQBOJ-HQNREYIHSA-N
MW310.30 g/mol
LogP-1.11
Rot. Bonds

About (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione

(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione (PubChem CID 162998638) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione.

Molecular Properties

Compound Name(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
PubChem CID162998638
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
SMILESC[C@@H]1[C@@H](O)C=C2[C@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7+,9+,10+,13+,14+,15-/m1/s1
InChIKeyHXUUMNXQBBQBOJ-HQNREYIHSA-N
XLogP-1.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione with MolForge

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Related Compounds

(1R,2S,11R,14R)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 163186509
(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 162850580
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
CID 11371155
(1S,2R,4S,6R,9R,10R,14S,15R)-10,15-dihydroxy-2,14-dimethyl-5,8,12-trioxapentacyclo[7.6.1.01,6.04,15.010,14]hexadecane-7,11-dione
CID 44542226
methyl (1S,2S,3S,5R,6R,7R,8R,11R)-3,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
CID 25243169
(1R,4R,5R,6S,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 636913
3-hydroxy-4,4-dimethyloxolan-2-one;(1S,2R,6R,7R)-1,2,4,7-tetrahydroxy-3,3-dimethyl-5,9-dioxatricyclo[4.4.0.02,4]decan-10-one
CID 18596296
(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
CID 101155566
(1S,4R,5R,6S,7S,8S,11S,13S,16S,17R,18S,19R)-4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 94843974
(1S,2S,3S,5R,7R,8R,9R,12R)-3,7,8,12-tetrahydroxy-2,8,9-trimethyl-6,10-dioxatetracyclo[5.5.1.01,5.05,9]tridecan-11-one
CID 10957542
(1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
CID 146158095

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The IUPAC name of (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione (CID 162998638) is (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione.
What is the SMILES notation for (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The canonical SMILES for (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione is C[C@@H]1[C@@H](O)C=C2[C@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The InChIKey is HXUUMNXQBBQBOJ-HQNREYIHSA-N. The full InChI is InChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7+,9+,10+,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione has a molecular weight of 310.30 g/mol, XLogP of -1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione is sourced from PubChem (CID 162998638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).