methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate

C21H26O7 — CID 162990586

IUPACmethyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)O)=C(O)C3=CC(=O)[C@H]12
InChIInChI=1S/C21H26O7/c1-10(22)8-12-15(24)11-9-13(23)18-20(2,14(11)17(26)16(12)25)6-5-7-21(18,3)19(27)28-4/h9-10,18,22,24,26H,5-8H2,1-4H3/t10-,18-,20+,21-/m0/s1
InChIKeyWQGFBHNHPUKLDM-CNQBRWFOSA-N
MW390.43 g/mol
LogP2.46
Rot. Bonds3

About methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate (PubChem CID 162990586) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
PubChem CID162990586
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)O)=C(O)C3=CC(=O)[C@H]12
InChIInChI=1S/C21H26O7/c1-10(22)8-12-15(24)11-9-13(23)18-20(2,14(11)17(26)16(12)25)6-5-7-21(18,3)19(27)28-4/h9-10,18,22,24,26H,5-8H2,1-4H3/t10-,18-,20+,21-/m0/s1
InChIKeyWQGFBHNHPUKLDM-CNQBRWFOSA-N
XLogP2.46
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
CID 162895502
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
methyl (1R,4aS,9S,10aR)-8,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 53382443
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 56776219
methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate (CID 162990586) is methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)O)=C(O)C3=CC(=O)[C@H]12.
What is the InChIKey of methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The InChIKey is WQGFBHNHPUKLDM-CNQBRWFOSA-N. The full InChI is InChI=1S/C21H26O7/c1-10(22)8-12-15(24)11-9-13(23)18-20(2,14(11)17(26)16(12)25)6-5-7-21(18,3)19(27)28-4/h9-10,18,22,24,26H,5-8H2,1-4H3/t10-,18-,20+,21-/m0/s1.
What are the key properties of methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 162990586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).