methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

C21H34O4 — CID 11581108

IUPACmethyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]32C)[C@@H]1C(=O)OC
InChIInChI=1S/C21H34O4/c1-12-7-8-15-20(4,16(12)18(24)25-6)10-9-14-19(2,3)11-13(22)17(23)21(14,15)5/h13-17,22-23H,1,7-11H2,2-6H3/t13-,14-,15-,16-,17-,20+,21-/m0/s1
InChIKeyYBBAGDMLYAQRDJ-NAHVNDSFSA-N
MW350.50 g/mol
LogP3.32
Rot. Bonds1

About methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 11581108) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID11581108
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]32C)[C@@H]1C(=O)OC
InChIInChI=1S/C21H34O4/c1-12-7-8-15-20(4,16(12)18(24)25-6)10-9-14-19(2,3)11-13(22)17(23)21(14,15)5/h13-17,22-23H,1,7-11H2,2-6H3/t13-,14-,15-,16-,17-,20+,21-/m0/s1
InChIKeyYBBAGDMLYAQRDJ-NAHVNDSFSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

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CID 90362220
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
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5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
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(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
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methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 10916914
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
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methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
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methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 11581108) is methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-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 methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]32C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is YBBAGDMLYAQRDJ-NAHVNDSFSA-N. The full InChI is InChI=1S/C21H34O4/c1-12-7-8-15-20(4,16(12)18(24)25-6)10-9-14-19(2,3)11-13(22)17(23)21(14,15)5/h13-17,22-23H,1,7-11H2,2-6H3/t13-,14-,15-,16-,17-,20+,21-/m0/s1.
What are the key properties of methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-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 350.50 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-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 11581108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).