(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

C42H46O7S2 — CID 126576938

IUPAC(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CSc4ccccc4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C42H46O7S2/c1-23-13-15-27-31(21-50-25-9-5-3-6-10-25)38(44)48-36(27)34-29(23)19-33(43)40(34)17-18-41(46)35-30(20-42(40,41)47)24(2)14-16-28-32(39(45)49-37(28)35)22-51-26-11-7-4-8-12-26/h3-12,27-32,34-37,46-47H,1-2,13-22H2/t27-,28-,29-,30-,31?,32?,34-,35-,36-,37-,40+,41-,42-/m0/s1
InChIKeyYFGPHXPKNVOZSB-NGTYNWBYSA-N
MW726.96 g/mol
LogP6.67
Rot. Bonds6

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (PubChem CID 126576938) has the molecular formula C42H46O7S2 and a molecular weight of 726.96 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.

Molecular Properties

Compound Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
PubChem CID126576938
Molecular FormulaC42H46O7S2
Molecular Weight726.96 g/mol
Exact Mass726.27
IUPAC Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CSc4ccccc4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C42H46O7S2/c1-23-13-15-27-31(21-50-25-9-5-3-6-10-25)38(44)48-36(27)34-29(23)19-33(43)40(34)17-18-41(46)35-30(20-42(40,41)47)24(2)14-16-28-32(39(45)49-37(28)35)22-51-26-11-7-4-8-12-26/h3-12,27-32,34-37,46-47H,1-2,13-22H2/t27-,28-,29-,30-,31?,32?,34-,35-,36-,37-,40+,41-,42-/m0/s1
InChIKeyYFGPHXPKNVOZSB-NGTYNWBYSA-N
XLogP6.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (CID 126576938) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.
What is the SMILES notation for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is C=C1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CSc4ccccc4)C(=O)O[C@@H]3[C@H]12.
What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The InChIKey is YFGPHXPKNVOZSB-NGTYNWBYSA-N. The full InChI is InChI=1S/C42H46O7S2/c1-23-13-15-27-31(21-50-25-9-5-3-6-10-25)38(44)48-36(27)34-29(23)19-33(43)40(34)17-18-41(46)35-30(20-42(40,41)47)24(2)14-16-28-32(39(45)49-37(28)35)22-51-26-11-7-4-8-12-26/h3-12,27-32,34-37,46-47H,1-2,13-22H2/t27-,28-,29-,30-,31?,32?,34-,35-,36-,37-,40+,41-,42-/m0/s1.
What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione has a molecular weight of 726.96 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(phenylsulfanylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is sourced from PubChem (CID 126576938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).