(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

C15H20O5 — CID 162865831

IUPAC(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESC[C@H]1[C@H](O)CCC2=CC(=O)[C@]3([C@]4(CO)CO4)O[C@@H]3[C@@]21C
InChIInChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,14-,15-/m0/s1
InChIKeyDDKJQSAECJSUNP-YFBXYODDSA-N
MW280.32 g/mol
LogP0.19
Rot. Bonds2

About (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (PubChem CID 162865831) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.

Molecular Properties

Compound Name(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
PubChem CID162865831
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESC[C@H]1[C@H](O)CCC2=CC(=O)[C@]3([C@]4(CO)CO4)O[C@@H]3[C@@]21C
InChIInChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,14-,15-/m0/s1
InChIKeyDDKJQSAECJSUNP-YFBXYODDSA-N
XLogP0.19
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one with MolForge

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Related Compounds

6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 14543466
3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14543481
2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 73318802
(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 90683033
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 131880991
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 91251152
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11056619
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
CID 15838770

Frequently Asked Questions

What is the IUPAC name of (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The IUPAC name of (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (CID 162865831) is (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.
What is the SMILES notation for (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The canonical SMILES for (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is C[C@H]1[C@H](O)CCC2=CC(=O)[C@]3([C@]4(CO)CO4)O[C@@H]3[C@@]21C.
What is the InChIKey of (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The InChIKey is DDKJQSAECJSUNP-YFBXYODDSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,14-,15-/m0/s1.
What are the key properties of (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one has a molecular weight of 280.32 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is sourced from PubChem (CID 162865831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).