[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

C34H54O6 — CID 126611187

IUPAC[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESC#CCC(COC(=O)CO[C@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC#C)COC(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C34H54O6/c1-9-11-27(19-39-33(35)21-37-31-17-25(7)13-15-29(31)23(3)4)28(12-10-2)20-40-34(36)22-38-32-18-26(8)14-16-30(32)24(5)6/h1-2,23-32H,11-22H2,3-8H3/t25-,26+,27-,28?,29+,30-,31-,32-/m0/s1
InChIKeyWTCCBZLEEKDBHQ-ZVWAVUDJSA-N
MW558.80 g/mol
LogP6.31
Rot. Bonds15

About [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (PubChem CID 126611187) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.

Molecular Properties

Compound Name[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
PubChem CID126611187
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESC#CCC(COC(=O)CO[C@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC#C)COC(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C34H54O6/c1-9-11-27(19-39-33(35)21-37-31-17-25(7)13-15-29(31)23(3)4)28(12-10-2)20-40-34(36)22-38-32-18-26(8)14-16-30(32)24(5)6/h1-2,23-32H,11-22H2,3-8H3/t25-,26+,27-,28?,29+,30-,31-,32-/m0/s1
InChIKeyWTCCBZLEEKDBHQ-ZVWAVUDJSA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate with MolForge

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Related Compounds

2,2-dimethoxyethyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 152752419
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
4-methyl-1-propan-2-yl-2-prop-2-ynoxycyclohexane
CID 73079157
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The IUPAC name of [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (CID 126611187) is [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.
What is the SMILES notation for [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The canonical SMILES for [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is C#CCC(COC(=O)CO[C@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC#C)COC(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The InChIKey is WTCCBZLEEKDBHQ-ZVWAVUDJSA-N. The full InChI is InChI=1S/C34H54O6/c1-9-11-27(19-39-33(35)21-37-31-17-25(7)13-15-29(31)23(3)4)28(12-10-2)20-40-34(36)22-38-32-18-26(8)14-16-30(32)24(5)6/h1-2,23-32H,11-22H2,3-8H3/t25-,26+,27-,28?,29+,30-,31-,32-/m0/s1.
What are the key properties of [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
[(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate has a molecular weight of 558.80 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxymethyl]-2-prop-2-ynylhex-5-ynyl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is sourced from PubChem (CID 126611187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).