(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione

C15H20O6 — CID 101021290

IUPAC(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
SMILESC[C@@H]1[C@H]2C[C@]3(O)[C@@]14CC(=O)[C@](C)(O)[C@@]3(C)COC(=O)[C@@H]4O2
InChIInChI=1S/C15H20O6/c1-7-8-4-15(19)12(2)6-20-11(17)10(21-8)14(7,15)5-9(16)13(12,3)18/h7-8,10,18-19H,4-6H2,1-3H3/t7-,8-,10+,12-,13+,14+,15-/m1/s1
InChIKeyHHHKOJDWCXXGIP-XFNGARLGSA-N
MW296.32 g/mol
LogP-0.20
Rot. Bonds

About (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione

(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione (PubChem CID 101021290) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione.

Molecular Properties

Compound Name(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
PubChem CID101021290
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
SMILESC[C@@H]1[C@H]2C[C@]3(O)[C@@]14CC(=O)[C@](C)(O)[C@@]3(C)COC(=O)[C@@H]4O2
InChIInChI=1S/C15H20O6/c1-7-8-4-15(19)12(2)6-20-11(17)10(21-8)14(7,15)5-9(16)13(12,3)18/h7-8,10,18-19H,4-6H2,1-3H3/t7-,8-,10+,12-,13+,14+,15-/m1/s1
InChIKeyHHHKOJDWCXXGIP-XFNGARLGSA-N
XLogP-0.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione with MolForge

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Related Compounds

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(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
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(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
CID 101111337
(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
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
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3,5-dimethyl-5-propyloxan-2-one
CID 89207974
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
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(3R,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 93234204
(3S,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 45086724
methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
CID 132535726

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione?
The IUPAC name of (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione (CID 101021290) is (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione.
What is the SMILES notation for (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione?
The canonical SMILES for (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione is C[C@@H]1[C@H]2C[C@]3(O)[C@@]14CC(=O)[C@](C)(O)[C@@]3(C)COC(=O)[C@@H]4O2.
What is the InChIKey of (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione?
The InChIKey is HHHKOJDWCXXGIP-XFNGARLGSA-N. The full InChI is InChI=1S/C15H20O6/c1-7-8-4-15(19)12(2)6-20-11(17)10(21-8)14(7,15)5-9(16)13(12,3)18/h7-8,10,18-19H,4-6H2,1-3H3/t7-,8-,10+,12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione?
(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione has a molecular weight of 296.32 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione is sourced from PubChem (CID 101021290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).