(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one

C20H26O4 — CID 146557622

IUPAC(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
SMILESC[C@H]1C2OC(=O)C3C2CC1[C@@H]3CC1C2CC3C1OC(=O)C3[C@@H](C)C2
InChIInChI=1S/C20H26O4/c1-7-3-9-4-13-15(7)19(21)24-18(13)11(9)6-12-10-5-14-16(12)20(22)23-17(14)8(10)2/h7-18H,3-6H2,1-2H3/t7-,8+,9?,10?,11?,12-,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyWXXSHURWJOYIHH-DXPSFWJSSA-N
MW330.42 g/mol
LogP2.65
Rot. Bonds2

About (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one

(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one (PubChem CID 146557622) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one.

Molecular Properties

Compound Name(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
PubChem CID146557622
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
SMILESC[C@H]1C2OC(=O)C3C2CC1[C@@H]3CC1C2CC3C1OC(=O)C3[C@@H](C)C2
InChIInChI=1S/C20H26O4/c1-7-3-9-4-13-15(7)19(21)24-18(13)11(9)6-12-10-5-14-16(12)20(22)23-17(14)8(10)2/h7-18H,3-6H2,1-2H3/t7-,8+,9?,10?,11?,12-,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyWXXSHURWJOYIHH-DXPSFWJSSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one?
The IUPAC name of (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one (CID 146557622) is (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one.
What is the SMILES notation for (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one?
The canonical SMILES for (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one is C[C@H]1C2OC(=O)C3C2CC1[C@@H]3CC1C2CC3C1OC(=O)C3[C@@H](C)C2.
What is the InChIKey of (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one?
The InChIKey is WXXSHURWJOYIHH-DXPSFWJSSA-N. The full InChI is InChI=1S/C20H26O4/c1-7-3-9-4-13-15(7)19(21)24-18(13)11(9)6-12-10-5-14-16(12)20(22)23-17(14)8(10)2/h7-18H,3-6H2,1-2H3/t7-,8+,9?,10?,11?,12-,13?,14?,15?,16?,17?,18?/m0/s1.
What are the key properties of (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one?
(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one has a molecular weight of 330.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one is sourced from PubChem (CID 146557622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).