[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C27H38O7 — CID 11454321

IUPAC[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)26(24(20)30)34-27-25(31)23(29)19(11-32-27)33-16(6)28/h9,13-14,17-19,23,25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18+,19+,23+,25-,27+/m0/s1
InChIKeyGKCBYTVPJRUVKI-JWJDLXRRSA-N
MW474.59 g/mol
LogP4.16
Rot. Bonds4

About [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 11454321) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID11454321
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)26(24(20)30)34-27-25(31)23(29)19(11-32-27)33-16(6)28/h9,13-14,17-19,23,25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18+,19+,23+,25-,27+/m0/s1
InChIKeyGKCBYTVPJRUVKI-JWJDLXRRSA-N
XLogP4.16
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 11454321) is [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is GKCBYTVPJRUVKI-JWJDLXRRSA-N. The full InChI is InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)26(24(20)30)34-27-25(31)23(29)19(11-32-27)33-16(6)28/h9,13-14,17-19,23,25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18+,19+,23+,25-,27+/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
[(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 474.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 11454321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).