(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

C25H40O5 — CID 85243288

IUPAC(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESC=C1CCC2C(C)(CCC3C(C)(C)CCCC32C)C1C(=O)OCC(O)COC(C)=O
InChIInChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h18-21,27H,1,7-15H2,2-6H3
InChIKeyMRIXNVIBMMFXCM-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds5

About (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 85243288) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID85243288
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESC=C1CCC2C(C)(CCC3C(C)(C)CCCC32C)C1C(=O)OCC(O)COC(C)=O
InChIInChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h18-21,27H,1,7-15H2,2-6H3
InChIKeyMRIXNVIBMMFXCM-UHFFFAOYSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 85243288) is (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is C=C1CCC2C(C)(CCC3C(C)(C)CCCC32C)C1C(=O)OCC(O)COC(C)=O.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is MRIXNVIBMMFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h18-21,27H,1,7-15H2,2-6H3.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 85243288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).