methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate

C25H34O8 — CID 71725618

IUPACmethyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate
SMILESCOC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1
InChIKeyYTZARYJQPZLCDE-LZDJTLFVSA-N
MW462.54 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate

methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate (PubChem CID 71725618) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate
PubChem CID71725618
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Namemethyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate
SMILESCOC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1
InChIKeyYTZARYJQPZLCDE-LZDJTLFVSA-N
XLogP2.82
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate?
The IUPAC name of methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate (CID 71725618) is methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate.
What is the SMILES notation for methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate?
The canonical SMILES for methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate is COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O.
What is the InChIKey of methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate?
The InChIKey is YTZARYJQPZLCDE-LZDJTLFVSA-N. The full InChI is InChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1.
What are the key properties of methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate?
methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate has a molecular weight of 462.54 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate is sourced from PubChem (CID 71725618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).