(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione

C28H42O7 — CID 100984581

IUPAC(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
SMILESCC(C)/C=C/C=C/C=C/[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=O)[C@]3(O)O[C@H](C[C@H]3C)C1(C)C)C[C@H](O)[C@H]2C
InChIInChI=1S/C28H42O7/c1-17(2)11-9-7-8-10-12-24-27(5,6)25-13-18(3)28(32,35-25)23(30)15-20-14-21(29)19(4)22(33-20)16-26(31)34-24/h7-12,17-22,24-25,29,32H,13-16H2,1-6H3/b8-7+,11-9+,12-10+/t18-,19-,20+,21+,22+,24-,25-,28-/m1/s1
InChIKeyFDQWXDJYVLMKEL-RJSQJMLMSA-N
MW490.64 g/mol
LogP3.88
Rot. Bonds4

About (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione

(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione (PubChem CID 100984581) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione.

Molecular Properties

Compound Name(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
PubChem CID100984581
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
SMILESCC(C)/C=C/C=C/C=C/[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=O)[C@]3(O)O[C@H](C[C@H]3C)C1(C)C)C[C@H](O)[C@H]2C
InChIInChI=1S/C28H42O7/c1-17(2)11-9-7-8-10-12-24-27(5,6)25-13-18(3)28(32,35-25)23(30)15-20-14-21(29)19(4)22(33-20)16-26(31)34-24/h7-12,17-22,24-25,29,32H,13-16H2,1-6H3/b8-7+,11-9+,12-10+/t18-,19-,20+,21+,22+,24-,25-,28-/m1/s1
InChIKeyFDQWXDJYVLMKEL-RJSQJMLMSA-N
XLogP3.88
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione?
The IUPAC name of (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione (CID 100984581) is (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione.
What is the SMILES notation for (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione?
The canonical SMILES for (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione is CC(C)/C=C/C=C/C=C/[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=O)[C@]3(O)O[C@H](C[C@H]3C)C1(C)C)C[C@H](O)[C@H]2C.
What is the InChIKey of (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione?
The InChIKey is FDQWXDJYVLMKEL-RJSQJMLMSA-N. The full InChI is InChI=1S/C28H42O7/c1-17(2)11-9-7-8-10-12-24-27(5,6)25-13-18(3)28(32,35-25)23(30)15-20-14-21(29)19(4)22(33-20)16-26(31)34-24/h7-12,17-22,24-25,29,32H,13-16H2,1-6H3/b8-7+,11-9+,12-10+/t18-,19-,20+,21+,22+,24-,25-,28-/m1/s1.
What are the key properties of (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione?
(1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione has a molecular weight of 490.64 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7R,9R,13S,14R,15S)-4,15-dihydroxy-5,8,8,14-tetramethyl-9-[(1E,3E,5E)-7-methylocta-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione is sourced from PubChem (CID 100984581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).