(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione

C22H22O8 — CID 73350644

IUPAC(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@H](O)O[C@@]13[C@H](OCc1ccccc1)C(=O)O[C@@]23C
InChIInChI=1S/C22H22O8/c1-11-17(24)28-13-9-20(11,2)15-14(23)18(25)30-22(15)16(19(26)29-21(13,22)3)27-10-12-7-5-4-6-8-12/h4-8,13,15-16,18,25H,1,9-10H2,2-3H3/t13-,15+,16-,18+,20-,21+,22-/m1/s1
InChIKeyIOUOVOHYRJFNHE-QMDSWMCQSA-N
MW414.41 g/mol
LogP1.05
Rot. Bonds3

About (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione

(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione (PubChem CID 73350644) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione.

Molecular Properties

Compound Name(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione
PubChem CID73350644
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@H](O)O[C@@]13[C@H](OCc1ccccc1)C(=O)O[C@@]23C
InChIInChI=1S/C22H22O8/c1-11-17(24)28-13-9-20(11,2)15-14(23)18(25)30-22(15)16(19(26)29-21(13,22)3)27-10-12-7-5-4-6-8-12/h4-8,13,15-16,18,25H,1,9-10H2,2-3H3/t13-,15+,16-,18+,20-,21+,22-/m1/s1
InChIKeyIOUOVOHYRJFNHE-QMDSWMCQSA-N
XLogP1.05
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione?
The IUPAC name of (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione (CID 73350644) is (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione.
What is the SMILES notation for (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione?
The canonical SMILES for (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione is C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@H](O)O[C@@]13[C@H](OCc1ccccc1)C(=O)O[C@@]23C.
What is the InChIKey of (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione?
The InChIKey is IOUOVOHYRJFNHE-QMDSWMCQSA-N. The full InChI is InChI=1S/C22H22O8/c1-11-17(24)28-13-9-20(11,2)15-14(23)18(25)30-22(15)16(19(26)29-21(13,22)3)27-10-12-7-5-4-6-8-12/h4-8,13,15-16,18,25H,1,9-10H2,2-3H3/t13-,15+,16-,18+,20-,21+,22-/m1/s1.
What are the key properties of (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione?
(1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione has a molecular weight of 414.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,8S,10S,11S)-8-hydroxy-2,11-dimethyl-12-methylidene-5-phenylmethoxy-3,7,14-trioxatetracyclo[9.3.1.02,6.06,10]pentadecane-4,9,13-trione is sourced from PubChem (CID 73350644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).