[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate

C32H50O7 — CID 85245053

IUPAC[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate
SMILESCC(=O)OC(CC1CC(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C12COC(=O)C2
InChIInChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3
InChIKeyMXWZRFQGLOGOMW-UHFFFAOYSA-N
MW546.75 g/mol
LogP5.46
Rot. Bonds5

About [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate

[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate (PubChem CID 85245053) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate
PubChem CID85245053
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate
SMILESCC(=O)OC(CC1CC(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C12COC(=O)C2
InChIInChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3
InChIKeyMXWZRFQGLOGOMW-UHFFFAOYSA-N
XLogP5.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate?
The IUPAC name of [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate (CID 85245053) is [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate.
What is the SMILES notation for [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate?
The canonical SMILES for [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate is CC(=O)OC(CC1CC(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C12COC(=O)C2.
What is the InChIKey of [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate?
The InChIKey is MXWZRFQGLOGOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3.
What are the key properties of [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate?
[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate has a molecular weight of 546.75 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate is sourced from PubChem (CID 85245053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).