(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

C14H20O7 — CID 10957542

IUPAC(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
SMILESC[C@@H]1[C@@H](O)C[C@@]23O[C@]4(O)C[C@@]12[C@@H](O)C(=O)O[C@]3(C)[C@@]4(C)O
InChIInChI=1S/C14H20O7/c1-6-7(15)4-13-11(3)10(2,18)14(19,21-13)5-12(6,13)8(16)9(17)20-11/h6-8,15-16,18-19H,4-5H2,1-3H3/t6-,7+,8+,10-,11-,12+,13+,14-/m1/s1
InChIKeyYWTCYTZDWGLKDC-DKWXEOIVSA-N
MW300.31 g/mol
LogP-1.34
Rot. Bonds

About (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

(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 (PubChem CID 10957542) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10957542
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(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
SMILESC[C@@H]1[C@@H](O)C[C@@]23O[C@]4(O)C[C@@]12[C@@H](O)C(=O)O[C@]3(C)[C@@]4(C)O
InChIInChI=1S/C14H20O7/c1-6-7(15)4-13-11(3)10(2,18)14(19,21-13)5-12(6,13)8(16)9(17)20-11/h6-8,15-16,18-19H,4-5H2,1-3H3/t6-,7+,8+,10-,11-,12+,13+,14-/m1/s1
InChIKeyYWTCYTZDWGLKDC-DKWXEOIVSA-N
XLogP-1.34
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
(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
(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
CID 162951159
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
(4aR,7aS)-4a,6,6-trimethyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2-one
CID 10583525
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
(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
(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
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one
CID 78155540

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@@H](O)C[C@@]23O[C@]4(O)C[C@@]12[C@@H](O)C(=O)O[C@]3(C)[C@@]4(C)O.
What is the InChIKey of (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?
The InChIKey is YWTCYTZDWGLKDC-DKWXEOIVSA-N. The full InChI is InChI=1S/C14H20O7/c1-6-7(15)4-13-11(3)10(2,18)14(19,21-13)5-12(6,13)8(16)9(17)20-11/h6-8,15-16,18-19H,4-5H2,1-3H3/t6-,7+,8+,10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.31 g/mol, XLogP of -1.34, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10957542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).