[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate

C27H34O5 — CID 163026211

IUPAC[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
SMILESC[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C
InChIInChI=1S/C27H34O5/c1-16-18-11-13-31-21(18)14-19-23(16)20(28)15-27(30)25(2,3)22(10-12-26(19,27)4)32-24(29)17-8-6-5-7-9-17/h5-9,11,13,16,19-20,22-23,28,30H,10,12,14-15H2,1-4H3/t16-,19-,20-,22-,23-,26+,27+/m0/s1
InChIKeyJENJAVUBNFGCEZ-LJEVBZCTSA-N
MW438.56 g/mol
LogP4.72
Rot. Bonds2

About [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate

[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate (PubChem CID 163026211) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
PubChem CID163026211
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
SMILESC[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C
InChIInChI=1S/C27H34O5/c1-16-18-11-13-31-21(18)14-19-23(16)20(28)15-27(30)25(2,3)22(10-12-26(19,27)4)32-24(29)17-8-6-5-7-9-17/h5-9,11,13,16,19-20,22-23,28,30H,10,12,14-15H2,1-4H3/t16-,19-,20-,22-,23-,26+,27+/m0/s1
InChIKeyJENJAVUBNFGCEZ-LJEVBZCTSA-N
XLogP4.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate with MolForge

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Related Compounds

3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85211279
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 3009286
[(1S,4aR,6aS,7R,11aS,11bS)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502321
methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 163035104
[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 100929737
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[(1R,8S,11S,13S,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 162946419
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate?
The IUPAC name of [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate (CID 163026211) is [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate.
What is the SMILES notation for [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate?
The canonical SMILES for [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate is C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C.
What is the InChIKey of [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate?
The InChIKey is JENJAVUBNFGCEZ-LJEVBZCTSA-N. The full InChI is InChI=1S/C27H34O5/c1-16-18-11-13-31-21(18)14-19-23(16)20(28)15-27(30)25(2,3)22(10-12-26(19,27)4)32-24(29)17-8-6-5-7-9-17/h5-9,11,13,16,19-20,22-23,28,30H,10,12,14-15H2,1-4H3/t16-,19-,20-,22-,23-,26+,27+/m0/s1.
What are the key properties of [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate?
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate has a molecular weight of 438.56 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate is sourced from PubChem (CID 163026211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).