(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione

C15H20O5 — CID 10588810

IUPAC(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione
SMILESCC(C)[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@H]3C[C@H]4OC(=O)[C@@H]1[C@H]4[C@]32C
InChIInChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1
InChIKeyARTRGGOHXKOVOA-MPGIMBTLSA-N
MW280.32 g/mol
LogP0.74
Rot. Bonds1

About (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione

(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione (PubChem CID 10588810) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione.

Molecular Properties

Compound Name(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione
PubChem CID10588810
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione
SMILESCC(C)[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@H]3C[C@H]4OC(=O)[C@@H]1[C@H]4[C@]32C
InChIInChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1
InChIKeyARTRGGOHXKOVOA-MPGIMBTLSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione with MolForge

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Related Compounds

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CID 198703
(1S,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600082
(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 45269136
(1R,2S,4R,9R,11S,12R,13R)-2,11,12-trihydroxy-13-(hydroxymethyl)-12,13-dimethyl-6,14-dioxatetracyclo[9.2.1.01,9.04,9]tetradecan-7-one
CID 101938442
(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
CID 154496144
(-)-Jiadifenolide
CID 44542225
5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
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CID 21672428
(1S,4R,5R,6R,7R,8S,9R,10S,11R)-5,6,9,11-tetrahydroxy-6-(hydroxymethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methyl-3-oxatricyclo[5.3.1.04,11]undecan-2-one
CID 21674284
(1S,2S,5R,6R,7S,8S,11S)-7-hydroxy-5-(hydroxymethyl)-11-[(2R)-1-hydroxypropan-2-yl]-6-methyl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 24777877
7-Hydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 73083911
(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione
CID 101257708

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione?
The IUPAC name of (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione (CID 10588810) is (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione.
What is the SMILES notation for (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione?
The canonical SMILES for (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione is CC(C)[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@H]3C[C@H]4OC(=O)[C@@H]1[C@H]4[C@]32C.
What is the InChIKey of (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione?
The InChIKey is ARTRGGOHXKOVOA-MPGIMBTLSA-N. The full InChI is InChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1.
What are the key properties of (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione?
(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione has a molecular weight of 280.32 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione is sourced from PubChem (CID 10588810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).