[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate

C23H36O5 — CID 10500737

IUPAC[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H36O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h14-16,18,20,27H,5-13H2,1-4H3/t18-,20+,22+,23-/m1/s1
InChIKeyNMFMIENPOFQAPH-VGSGFSFPSA-N
MW392.54 g/mol
LogP4.16
Rot. Bonds9

About [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate

[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate (PubChem CID 10500737) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate.

Molecular Properties

Compound Name[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate
PubChem CID10500737
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H36O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h14-16,18,20,27H,5-13H2,1-4H3/t18-,20+,22+,23-/m1/s1
InChIKeyNMFMIENPOFQAPH-VGSGFSFPSA-N
XLogP4.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
[(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
[(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
[(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
cyclobutyl pentadecanoate
CID 46229794
[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
CID 10651415
(8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) octadec-9-enoate
CID 85220085
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
cyclopropyl decanoate
CID 154321154
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
CID 156580408

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate?
The IUPAC name of [(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) is [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate.
What is the SMILES notation for [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate?
The canonical SMILES for [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate is CCCCCCCC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate?
The InChIKey is NMFMIENPOFQAPH-VGSGFSFPSA-N. The full InChI is InChI=1S/C23H36O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h14-16,18,20,27H,5-13H2,1-4H3/t18-,20+,22+,23-/m1/s1.
What are the key properties of [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate?
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate has a molecular weight of 392.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate is sourced from PubChem (CID 10500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).