(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid

C23H40O6 — CID 70834253

IUPAC(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC1CC[C@@H](C(C)C)C2(C1)OCC[C@@H](C[C@H]1CCC[C@@H](C[C@@H](O)CC(=O)O)O1)O2
InChIInChI=1S/C23H40O6/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-20(29-23)13-19-6-4-5-18(28-19)11-17(24)12-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16?,17-,18+,19-,20+,21+,23?/m1/s1
InChIKeyYWARPMJFMNIYER-UKWFFRHJSA-N
MW412.57 g/mol
LogP4.13
Rot. Bonds7

About (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid

(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (PubChem CID 70834253) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
PubChem CID70834253
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC1CC[C@@H](C(C)C)C2(C1)OCC[C@@H](C[C@H]1CCC[C@@H](C[C@@H](O)CC(=O)O)O1)O2
InChIInChI=1S/C23H40O6/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-20(29-23)13-19-6-4-5-18(28-19)11-17(24)12-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16?,17-,18+,19-,20+,21+,23?/m1/s1
InChIKeyYWARPMJFMNIYER-UKWFFRHJSA-N
XLogP4.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (CID 70834253) is (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is CC1CC[C@@H](C(C)C)C2(C1)OCC[C@@H](C[C@H]1CCC[C@@H](C[C@@H](O)CC(=O)O)O1)O2.
What is the InChIKey of (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The InChIKey is YWARPMJFMNIYER-UKWFFRHJSA-N. The full InChI is InChI=1S/C23H40O6/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-20(29-23)13-19-6-4-5-18(28-19)11-17(24)12-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16?,17-,18+,19-,20+,21+,23?/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
(3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 70834253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).