(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C14H24O5 — CID 177402491

IUPAC(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOCOCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O
InChIInChI=1S/C14H24O5/c1-18-10-19-9-8-13-6-2-5-12(16)14(13,17)7-3-4-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13-,14-/m1/s1
InChIKeyJRXWSFBATHUNIL-MGPQQGTHSA-N
MW272.34 g/mol
LogP1.01
Rot. Bonds5

About (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 177402491) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID177402491
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCOCOCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O
InChIInChI=1S/C14H24O5/c1-18-10-19-9-8-13-6-2-5-12(16)14(13,17)7-3-4-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13-,14-/m1/s1
InChIKeyJRXWSFBATHUNIL-MGPQQGTHSA-N
XLogP1.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4'aS,6'S,7'R,8'aS)-6',7'-dihydroxy-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,4a,5,6,7,8,8a-octahydronaphthalene]-1'-one
CID 11065977
(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one
CID 11198178
(4'aS,6'S,7'R,8'aR)-6',7'-dihydroxy-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,4a,5,6,7,8,8a-octahydronaphthalene]-1'-one
CID 11822172
(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 12993411
1-[(1S,2S,4aR,8aR)-3,4-dihydroxy-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one
CID 101948778
(1-Acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl) acetate
CID 163112215
[(1R,2S,4aR,5S,8S,8aS)-1-acetyl-4a,5-dihydroxy-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 163112216
(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177473156
(4aS,5R,8aR)-4a,5-dihydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177507744
(4aR,5S,8aR)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177538199
(4aR,5S,8aS)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177557876
(4aR,5S,8aS)-4a,5-dihydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177621814

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 177402491) is (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is COCOCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O.
What is the InChIKey of (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is JRXWSFBATHUNIL-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H24O5/c1-18-10-19-9-8-13-6-2-5-12(16)14(13,17)7-3-4-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 272.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 177402491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).