methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C15H24O5 — CID 10755483

IUPACmethyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(O)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12
InChIInChI=1S/C15H24O5/c1-14(17)8-9(13(16)18-3)12-10(14)4-5-11(12)15(2)19-6-7-20-15/h9-12,17H,4-8H2,1-3H3/t9-,10+,11+,12+,14-/m0/s1
InChIKeyHDLOLKCTNXNPKE-KSFQGOMNSA-N
MW284.35 g/mol
LogP1.34
Rot. Bonds2

About methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 10755483) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID10755483
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(O)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12
InChIInChI=1S/C15H24O5/c1-14(17)8-9(13(16)18-3)12-10(14)4-5-11(12)15(2)19-6-7-20-15/h9-12,17H,4-8H2,1-3H3/t9-,10+,11+,12+,14-/m0/s1
InChIKeyHDLOLKCTNXNPKE-KSFQGOMNSA-N
XLogP1.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 10755483) is methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is COC(=O)[C@H]1C[C@](C)(O)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12.
What is the InChIKey of methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is HDLOLKCTNXNPKE-KSFQGOMNSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(17)8-9(13(16)18-3)12-10(14)4-5-11(12)15(2)19-6-7-20-15/h9-12,17H,4-8H2,1-3H3/t9-,10+,11+,12+,14-/m0/s1.
What are the key properties of methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 10755483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).