(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol

C23H40O5 — CID 70381339

IUPAC(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol
SMILESCC[C@H](O[C@H]1C[C@H]2C3CC[C@@](C)([C@H]2O1)C3(C)C)[C@@H](O)CCCC1(C)OCCO1
InChIInChI=1S/C23H40O5/c1-6-18(17(24)8-7-10-23(5)25-12-13-26-23)27-19-14-15-16-9-11-22(4,20(15)28-19)21(16,2)3/h15-20,24H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,22-/m0/s1
InChIKeyPMUTVAMMILQQEX-IVSHWSOQSA-N
MW396.57 g/mol
LogP4.26
Rot. Bonds8

About (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol

(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol (PubChem CID 70381339) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol.

Molecular Properties

Compound Name(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol
PubChem CID70381339
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol
SMILESCC[C@H](O[C@H]1C[C@H]2C3CC[C@@](C)([C@H]2O1)C3(C)C)[C@@H](O)CCCC1(C)OCCO1
InChIInChI=1S/C23H40O5/c1-6-18(17(24)8-7-10-23(5)25-12-13-26-23)27-19-14-15-16-9-11-22(4,20(15)28-19)21(16,2)3/h15-20,24H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,22-/m0/s1
InChIKeyPMUTVAMMILQQEX-IVSHWSOQSA-N
XLogP4.26
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol?
The IUPAC name of (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol (CID 70381339) is (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol.
What is the SMILES notation for (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol?
The canonical SMILES for (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol is CC[C@H](O[C@H]1C[C@H]2C3CC[C@@](C)([C@H]2O1)C3(C)C)[C@@H](O)CCCC1(C)OCCO1.
What is the InChIKey of (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol?
The InChIKey is PMUTVAMMILQQEX-IVSHWSOQSA-N. The full InChI is InChI=1S/C23H40O5/c1-6-18(17(24)8-7-10-23(5)25-12-13-26-23)27-19-14-15-16-9-11-22(4,20(15)28-19)21(16,2)3/h15-20,24H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,22-/m0/s1.
What are the key properties of (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol?
(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol has a molecular weight of 396.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol is sourced from PubChem (CID 70381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).