(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

C21H30O8 — CID 132595734

IUPAC(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESC[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C3C(=O)OC[C@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C21H30O8/c1-20(9-28-19-17(25)16(24)15(23)13(7-22)29-19)10-2-4-12-18(26)27-8-11-3-5-14(20)21(11,12)6-10/h4,10-11,13-17,19,22-25H,2-3,5-9H2,1H3/t10-,11-,13-,14+,15-,16+,17-,19-,20+,21+/m1/s1
InChIKeyFBWIQTHUPQKUTG-JLFQYMASSA-N
MW410.46 g/mol
LogP-0.27
Rot. Bonds4

About (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (PubChem CID 132595734) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.

Molecular Properties

Compound Name(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
PubChem CID132595734
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESC[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C3C(=O)OC[C@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C21H30O8/c1-20(9-28-19-17(25)16(24)15(23)13(7-22)29-19)10-2-4-12-18(26)27-8-11-3-5-14(20)21(11,12)6-10/h4,10-11,13-17,19,22-25H,2-3,5-9H2,1H3/t10-,11-,13-,14+,15-,16+,17-,19-,20+,21+/m1/s1
InChIKeyFBWIQTHUPQKUTG-JLFQYMASSA-N
XLogP-0.27
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The IUPAC name of (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (CID 132595734) is (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.
What is the SMILES notation for (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The canonical SMILES for (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C3C(=O)OC[C@H]4CC[C@@H]1[C@]34C2.
What is the InChIKey of (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The InChIKey is FBWIQTHUPQKUTG-JLFQYMASSA-N. The full InChI is InChI=1S/C21H30O8/c1-20(9-28-19-17(25)16(24)15(23)13(7-22)29-19)10-2-4-12-18(26)27-8-11-3-5-14(20)21(11,12)6-10/h4,10-11,13-17,19,22-25H,2-3,5-9H2,1H3/t10-,11-,13-,14+,15-,16+,17-,19-,20+,21+/m1/s1.
What are the key properties of (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one has a molecular weight of 410.46 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is sourced from PubChem (CID 132595734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).