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

C27H38O7 — CID 10299154

IUPAC[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)C(Oc2c(C)c3c4c(c2O)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C)OC[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)25(23(20)30)34-27-24(31)26(33-16(6)28)19(29)11-32-27/h9,13-14,17-19,24,26-27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18?,19-,24-,26-,27?/m0/s1
InChIKeyLIGCKFITVVCGPV-HIFYDLCPSA-N
MW474.59 g/mol
LogP4.16
Rot. Bonds4

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

[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate (PubChem CID 10299154) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
PubChem CID10299154
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)C(Oc2c(C)c3c4c(c2O)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C)OC[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)25(23(20)30)34-27-24(31)26(33-16(6)28)19(29)11-32-27/h9,13-14,17-19,24,26-27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18?,19-,24-,26-,27?/m0/s1
InChIKeyLIGCKFITVVCGPV-HIFYDLCPSA-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 [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[[(4R,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]oxane-3,4,5-triol
CID 162869781
[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
CID 72787586
[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 23426263
(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol
CID 54232150
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
CID 162934582
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397
[(3R,4S,5S,6R)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 11477080
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
CID 56601869
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
3-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]propanoic acid
CID 56597623

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate?
The IUPAC name of [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate (CID 10299154) is [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](O)C(Oc2c(C)c3c4c(c2O)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C)OC[C@@H]1O.
What is the InChIKey of [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate?
The InChIKey is LIGCKFITVVCGPV-HIFYDLCPSA-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)25(23(20)30)34-27-24(31)26(33-16(6)28)19(29)11-32-27/h9,13-14,17-19,24,26-27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18?,19-,24-,26-,27?/m0/s1.
What are the key properties of [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate?
[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-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 [(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate is sourced from PubChem (CID 10299154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).