[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate

C32H52O6 — CID 174597287

IUPAC[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(OC(=O)CCCCCCCCCCC)COC1=O
InChIInChI=1S/C32H52O6/c1-5-6-7-8-9-10-11-12-13-14-29(35)38-26-21-37-30(36)24(26)16-17-25-23(2)15-18-27-31(25,3)20-19-28(34)32(27,4)22-33/h25,27-28,33-34H,2,5-22H2,1,3-4H3/t25-,27+,28-,31+,32+/m1/s1
InChIKeyNHGXEPSUXGGRLH-XIOOKUSHSA-N
MW532.76 g/mol
LogP6.78
Rot. Bonds15

About [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate

[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate (PubChem CID 174597287) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate.

Molecular Properties

Compound Name[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate
PubChem CID174597287
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Name[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(OC(=O)CCCCCCCCCCC)COC1=O
InChIInChI=1S/C32H52O6/c1-5-6-7-8-9-10-11-12-13-14-29(35)38-26-21-37-30(36)24(26)16-17-25-23(2)15-18-27-31(25,3)20-19-28(34)32(27,4)22-33/h25,27-28,33-34H,2,5-22H2,1,3-4H3/t25-,27+,28-,31+,32+/m1/s1
InChIKeyNHGXEPSUXGGRLH-XIOOKUSHSA-N
XLogP6.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 56.78
H-Bond Donors ≤ 52
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 [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate with MolForge

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Related Compounds

tetrakis(4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one);tris(butanedioic acid)
CID 174909926
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
CID 174640271
5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid
CID 52943619
[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 163016294
(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] propanoate
CID 59876534
(3Z)-3-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 162908957
(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethylidene]oxolan-2-one
CID 44575277
(3E,4R)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91938222
(3Z,4S)-3-[2-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 11870303
(4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6708647

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate?
The IUPAC name of [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate (CID 174597287) is [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate.
What is the SMILES notation for [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate?
The canonical SMILES for [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(OC(=O)CCCCCCCCCCC)COC1=O.
What is the InChIKey of [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate?
The InChIKey is NHGXEPSUXGGRLH-XIOOKUSHSA-N. The full InChI is InChI=1S/C32H52O6/c1-5-6-7-8-9-10-11-12-13-14-29(35)38-26-21-37-30(36)24(26)16-17-25-23(2)15-18-27-31(25,3)20-19-28(34)32(27,4)22-33/h25,27-28,33-34H,2,5-22H2,1,3-4H3/t25-,27+,28-,31+,32+/m1/s1.
What are the key properties of [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate?
[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate has a molecular weight of 532.76 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate is sourced from PubChem (CID 174597287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).