[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

C26H40O7 — CID 53360338

IUPAC[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@@H]1C
InChIInChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1
InChIKeyCDUXJTBXTOQGFF-GKKXYILRSA-N
MW464.60 g/mol
LogP2.72
Rot. Bonds10

About [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate (PubChem CID 53360338) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate.

Molecular Properties

Compound Name[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
PubChem CID53360338
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@@H]1C
InChIInChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1
InChIKeyCDUXJTBXTOQGFF-GKKXYILRSA-N
XLogP2.72
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The IUPAC name of [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate (CID 53360338) is [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate.
What is the SMILES notation for [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The canonical SMILES for [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@@H]1C.
What is the InChIKey of [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The InChIKey is CDUXJTBXTOQGFF-GKKXYILRSA-N. The full InChI is InChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1.
What are the key properties of [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate has a molecular weight of 464.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is sourced from PubChem (CID 53360338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).