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

C21H30O8 — CID 132595735

IUPAC(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OC[C@H]3CC[C@@H]14
InChIInChI=1S/C21H30O8/c1-20(2)11-6-21-9(3-4-14(20)21)8-27-18(26)10(21)5-12(11)28-19-17(25)16(24)15(23)13(7-22)29-19/h5,9,11-17,19,22-25H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-,14+,15-,16+,17-,19-,21+/m1/s1
InChIKeyICDHDGZUAXXZOZ-ZKEGSQHWSA-N
MW410.46 g/mol
LogP-0.27
Rot. Bonds3

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

(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (PubChem CID 132595735) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
PubChem CID132595735
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OC[C@H]3CC[C@@H]14
InChIInChI=1S/C21H30O8/c1-20(2)11-6-21-9(3-4-14(20)21)8-27-18(26)10(21)5-12(11)28-19-17(25)16(24)15(23)13(7-22)29-19/h5,9,11-17,19,22-25H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-,14+,15-,16+,17-,19-,21+/m1/s1
InChIKeyICDHDGZUAXXZOZ-ZKEGSQHWSA-N
XLogP-0.27
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
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,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The IUPAC name of (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (CID 132595735) is (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.
What is the SMILES notation for (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The canonical SMILES for (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is CC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OC[C@H]3CC[C@@H]14.
What is the InChIKey of (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The InChIKey is ICDHDGZUAXXZOZ-ZKEGSQHWSA-N. The full InChI is InChI=1S/C21H30O8/c1-20(2)11-6-21-9(3-4-14(20)21)8-27-18(26)10(21)5-12(11)28-19-17(25)16(24)15(23)13(7-22)29-19/h5,9,11-17,19,22-25H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-,14+,15-,16+,17-,19-,21+/m1/s1.
What are the key properties of (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is sourced from PubChem (CID 132595735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).