(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione

C25H34O6 — CID 177412462

IUPAC(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione
SMILESCC(C)=C[C@@H]1O[C@]2(C)CC[C@@]3(OC(=O)C=C3C)O[C@]13[C@H](C)[C@H]1CCC(C)[C@@]1(O)C(=O)[C@@H]32
InChIInChI=1S/C25H34O6/c1-13(2)11-18-25-16(5)17-8-7-14(3)24(17,28)21(27)20(25)22(6,29-18)9-10-23(31-25)15(4)12-19(26)30-23/h11-12,14,16-18,20,28H,7-10H2,1-6H3/t14?,16-,17-,18+,20-,22-,23-,24+,25-/m1/s1
InChIKeyHKFGMTLUOBHJIK-BSUXJTBDSA-N
MW430.54 g/mol
LogP3.47
Rot. Bonds1

About (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione

(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione (PubChem CID 177412462) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione.

Molecular Properties

Compound Name(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione
PubChem CID177412462
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione
SMILESCC(C)=C[C@@H]1O[C@]2(C)CC[C@@]3(OC(=O)C=C3C)O[C@]13[C@H](C)[C@H]1CCC(C)[C@@]1(O)C(=O)[C@@H]32
InChIInChI=1S/C25H34O6/c1-13(2)11-18-25-16(5)17-8-7-14(3)24(17,28)21(27)20(25)22(6,29-18)9-10-23(31-25)15(4)12-19(26)30-23/h11-12,14,16-18,20,28H,7-10H2,1-6H3/t14?,16-,17-,18+,20-,22-,23-,24+,25-/m1/s1
InChIKeyHKFGMTLUOBHJIK-BSUXJTBDSA-N
XLogP3.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione?
The IUPAC name of (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione (CID 177412462) is (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione.
What is the SMILES notation for (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione?
The canonical SMILES for (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione is CC(C)=C[C@@H]1O[C@]2(C)CC[C@@]3(OC(=O)C=C3C)O[C@]13[C@H](C)[C@H]1CCC(C)[C@@]1(O)C(=O)[C@@H]32.
What is the InChIKey of (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione?
The InChIKey is HKFGMTLUOBHJIK-BSUXJTBDSA-N. The full InChI is InChI=1S/C25H34O6/c1-13(2)11-18-25-16(5)17-8-7-14(3)24(17,28)21(27)20(25)22(6,29-18)9-10-23(31-25)15(4)12-19(26)30-23/h11-12,14,16-18,20,28H,7-10H2,1-6H3/t14?,16-,17-,18+,20-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione?
(1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione has a molecular weight of 430.54 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S,9R,10R,13S,15S)-7-hydroxy-2,4',6,10-tetramethyl-15-(2-methylprop-1-enyl)spiro[14,16-dioxatetracyclo[8.4.2.01,9.03,7]hexadecane-13,5'-furan]-2',8-dione is sourced from PubChem (CID 177412462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).