(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione

C27H36O6 — CID 139590595

IUPAC(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
SMILESCC1=C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3/t17-,18-,20+,22-,25+,26+,27-/m0/s1
InChIKeyUJJKLIHXFLEXAX-VOHPHSCYSA-N
MW456.58 g/mol
LogP3.65
Rot. Bonds

About (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione

(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione (PubChem CID 139590595) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione.

Molecular Properties

Compound Name(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
PubChem CID139590595
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
SMILESCC1=C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3/t17-,18-,20+,22-,25+,26+,27-/m0/s1
InChIKeyUJJKLIHXFLEXAX-VOHPHSCYSA-N
XLogP3.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione?
The IUPAC name of (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione (CID 139590595) is (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione.
What is the SMILES notation for (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione?
The canonical SMILES for (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione is CC1=C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2.
What is the InChIKey of (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione?
The InChIKey is UJJKLIHXFLEXAX-VOHPHSCYSA-N. The full InChI is InChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3/t17-,18-,20+,22-,25+,26+,27-/m0/s1.
What are the key properties of (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione?
(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione has a molecular weight of 456.58 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione is sourced from PubChem (CID 139590595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).