[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate

C17H28O6 — CID 102271416

IUPAC[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1O
InChIInChI=1S/C17H28O6/c1-10(18)23-9-17(4,22)11-5-7-15(2)12(19)6-8-16(3,21)14(15)13(11)20/h11,13-14,20-22H,5-9H2,1-4H3/t11-,13?,14?,15+,16-,17-/m1/s1
InChIKeyIDUPHPDXRYYHDG-PAELUROOSA-N
MW328.41 g/mol
LogP0.81
Rot. Bonds3

About [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate

[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate (PubChem CID 102271416) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate
PubChem CID102271416
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1O
InChIInChI=1S/C17H28O6/c1-10(18)23-9-17(4,22)11-5-7-15(2)12(19)6-8-16(3,21)14(15)13(11)20/h11,13-14,20-22H,5-9H2,1-4H3/t11-,13?,14?,15+,16-,17-/m1/s1
InChIKeyIDUPHPDXRYYHDG-PAELUROOSA-N
XLogP0.81
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate with MolForge

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Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Arabsin
CID 131751919
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a,8-trihydroxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162666291
(1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
CID 16394485
(3aS,4S,5aS,9aS,9bR)-4-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 16105421
sodium 2-[(2'S,3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23683211
(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 44576063
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,8-dihydroxy-6a-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162659737
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162672875
(3S,4S)-3-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 162675023
Leucasperol (A/B)
CID 44583853
CID 71579374
CID 71579374

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate (CID 102271416) is [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate is CC(=O)OC[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1O.
What is the InChIKey of [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate?
The InChIKey is IDUPHPDXRYYHDG-PAELUROOSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(18)23-9-17(4,22)11-5-7-15(2)12(19)6-8-16(3,21)14(15)13(11)20/h11,13-14,20-22H,5-9H2,1-4H3/t11-,13?,14?,15+,16-,17-/m1/s1.
What are the key properties of [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate?
[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate has a molecular weight of 328.41 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 102271416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).