[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate

C32H50O6 — CID 5317294

IUPAC[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C[C@H](O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIInChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23?,26?,27-,30+,31+,32+/m1/s1
InChIKeyKFWYQAKZMXFEFB-BTEWYCRNSA-N
MW530.75 g/mol
LogP5.38
Rot. Bonds3

About [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate

[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate (PubChem CID 5317294) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate
PubChem CID5317294
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C[C@H](O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIInChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23?,26?,27-,30+,31+,32+/m1/s1
InChIKeyKFWYQAKZMXFEFB-BTEWYCRNSA-N
XLogP5.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate (CID 5317294) is [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate is CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C[C@H](O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O.
What is the InChIKey of [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate?
The InChIKey is KFWYQAKZMXFEFB-BTEWYCRNSA-N. The full InChI is InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23?,26?,27-,30+,31+,32+/m1/s1.
What are the key properties of [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate?
[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate has a molecular weight of 530.75 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 5317294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).