[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate

C21H36O6 — CID 124815585

IUPAC[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]12
InChIInChI=1S/C21H36O6/c1-5-6-7-8-17(25)27-15-11-14(12-22)21(26,13-23)20(4)16(24)9-10-19(2,3)18(15)20/h11,15-16,18,22-24,26H,5-10,12-13H2,1-4H3/t15-,16+,18+,20-,21-/m1/s1
InChIKeyPBKUOHTZGOWWBK-JXCHDGQWSA-N
MW384.51 g/mol
LogP1.94
Rot. Bonds7

About [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate

[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate (PubChem CID 124815585) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate.

Molecular Properties

Compound Name[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
PubChem CID124815585
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]12
InChIInChI=1S/C21H36O6/c1-5-6-7-8-17(25)27-15-11-14(12-22)21(26,13-23)20(4)16(24)9-10-19(2,3)18(15)20/h11,15-16,18,22-24,26H,5-10,12-13H2,1-4H3/t15-,16+,18+,20-,21-/m1/s1
InChIKeyPBKUOHTZGOWWBK-JXCHDGQWSA-N
XLogP1.94
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate with MolForge

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Related Compounds

[(1R,4R,4aS,5R,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
CID 124815584
[(5R,5aS,9R,9aS,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
CID 162800353
[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate
CID 146683546
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate
CID 10500737
(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 154790821
cyclopropyl decanoate
CID 154321154
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclobutyl pentadecanoate
CID 46229794
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate?
The IUPAC name of [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate (CID 124815585) is [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate.
What is the SMILES notation for [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate?
The canonical SMILES for [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate is CCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate?
The InChIKey is PBKUOHTZGOWWBK-JXCHDGQWSA-N. The full InChI is InChI=1S/C21H36O6/c1-5-6-7-8-17(25)27-15-11-14(12-22)21(26,13-23)20(4)16(24)9-10-19(2,3)18(15)20/h11,15-16,18,22-24,26H,5-10,12-13H2,1-4H3/t15-,16+,18+,20-,21-/m1/s1.
What are the key properties of [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate?
[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate has a molecular weight of 384.51 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate is sourced from PubChem (CID 124815585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).