(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

C26H40O6 — CID 163102320

IUPAC(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESCC1=CCC[C@H]2[C@@](C)(CC/C(C)=C/C[C@@]3(O)C(=O)O[C@@H]4[C@@H](O)CO[C@@]43O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C26H40O6/c1-16(10-14-25(29)22(28)32-21-19(27)15-31-26(21,25)30)9-12-23(4)18(3)11-13-24(5)17(2)7-6-8-20(23)24/h7,10,18-21,27,29-30H,6,8-9,11-15H2,1-5H3/b16-10+/t18-,19+,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyGUGKETBJPXLNIM-DASHNJABSA-N
MW448.60 g/mol
LogP3.64
Rot. Bonds5

About (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (PubChem CID 163102320) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID163102320
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESCC1=CCC[C@H]2[C@@](C)(CC/C(C)=C/C[C@@]3(O)C(=O)O[C@@H]4[C@@H](O)CO[C@@]43O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C26H40O6/c1-16(10-14-25(29)22(28)32-21-19(27)15-31-26(21,25)30)9-12-23(4)18(3)11-13-24(5)17(2)7-6-8-20(23)24/h7,10,18-21,27,29-30H,6,8-9,11-15H2,1-5H3/b16-10+/t18-,19+,20+,21-,23+,24+,25-,26+/m1/s1
InChIKeyGUGKETBJPXLNIM-DASHNJABSA-N
XLogP3.64
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one with MolForge

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Related Compounds

(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74052033
N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide
CID 163017334
N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
CID 10939343
7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
CID 162855646
7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162855645
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (CID 163102320) is (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is CC1=CCC[C@H]2[C@@](C)(CC/C(C)=C/C[C@@]3(O)C(=O)O[C@@H]4[C@@H](O)CO[C@@]43O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is GUGKETBJPXLNIM-DASHNJABSA-N. The full InChI is InChI=1S/C26H40O6/c1-16(10-14-25(29)22(28)32-21-19(27)15-31-26(21,25)30)9-12-23(4)18(3)11-13-24(5)17(2)7-6-8-20(23)24/h7,10,18-21,27,29-30H,6,8-9,11-15H2,1-5H3/b16-10+/t18-,19+,20+,21-,23+,24+,25-,26+/m1/s1.
What are the key properties of (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 448.60 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 163102320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).