methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate

C21H30O5 — CID 162999010

IUPACmethyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](O)C1=O
InChIInChI=1S/C21H30O5/c1-12(18(24)26-5)13-11-21(25)10-7-14-19(2,3)8-6-9-20(14,4)17(21)16(23)15(13)22/h11,14,16-17,23,25H,1,6-10H2,2-5H3/t14-,16+,17+,20-,21-/m1/s1
InChIKeyLOBYRCPBPVLZQV-WGMOTNOQSA-N
MW362.47 g/mol
LogP2.56
Rot. Bonds2

About methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate

methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate (PubChem CID 162999010) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
PubChem CID162999010
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](O)C1=O
InChIInChI=1S/C21H30O5/c1-12(18(24)26-5)13-11-21(25)10-7-14-19(2,3)8-6-9-20(14,4)17(21)16(23)15(13)22/h11,14,16-17,23,25H,1,6-10H2,2-5H3/t14-,16+,17+,20-,21-/m1/s1
InChIKeyLOBYRCPBPVLZQV-WGMOTNOQSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate with MolForge

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Related Compounds

(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
CID 162858645
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
methyl 8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162988544
methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
(3aS,3bS,5aS,9aS,9bR,10R)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162872840
(1S,3aS,7aR)-1-methoxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 90388768
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate (CID 162999010) is methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate is C=C(C(=O)OC)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](O)C1=O.
What is the InChIKey of methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The InChIKey is LOBYRCPBPVLZQV-WGMOTNOQSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(18(24)26-5)13-11-21(25)10-7-14-19(2,3)8-6-9-20(14,4)17(21)16(23)15(13)22/h11,14,16-17,23,25H,1,6-10H2,2-5H3/t14-,16+,17+,20-,21-/m1/s1.
What are the key properties of methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate is sourced from PubChem (CID 162999010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).