(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione

C15H18O5 — CID 162920444

IUPAC(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione
SMILESC=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC1=O
InChIInChI=1S/C15H18O5/c1-8-3-4-10-11(7-16)15(19)20-14(10)5-9(2)13(18)6-12(8)17/h5,13-14,16,18H,1,3-4,6-7H2,2H3/b9-5+/t13-,14-/m1/s1
InChIKeyDLMKPBDNRSJGBM-KEGUIYOVSA-N
MW278.30 g/mol
LogP0.82
Rot. Bonds1

About (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione

(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione (PubChem CID 162920444) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione.

Molecular Properties

Compound Name(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione
PubChem CID162920444
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione
SMILESC=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC1=O
InChIInChI=1S/C15H18O5/c1-8-3-4-10-11(7-16)15(19)20-14(10)5-9(2)13(18)6-12(8)17/h5,13-14,16,18H,1,3-4,6-7H2,2H3/b9-5+/t13-,14-/m1/s1
InChIKeyDLMKPBDNRSJGBM-KEGUIYOVSA-N
XLogP0.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
Eupatoriopicrin
CID 5281461
Arctiopicrin
CID 5281423
Tonkinelin
CID 3083512
Hiyodorilactone A
CID 5281471
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490
Onopordopicrin
CID 6440861
Deacetyleupaserrin
CID 44582751
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
Eupaserrin
CID 5281457
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
Tamirin
CID 10106765

Frequently Asked Questions

What is the IUPAC name of (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione?
The IUPAC name of (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione (CID 162920444) is (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione.
What is the SMILES notation for (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione?
The canonical SMILES for (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione is C=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC1=O.
What is the InChIKey of (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione?
The InChIKey is DLMKPBDNRSJGBM-KEGUIYOVSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-3-4-10-11(7-16)15(19)20-14(10)5-9(2)13(18)6-12(8)17/h5,13-14,16,18H,1,3-4,6-7H2,2H3/b9-5+/t13-,14-/m1/s1.
What are the key properties of (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione?
(9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione has a molecular weight of 278.30 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10E,11aR)-9-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2,7-dione is sourced from PubChem (CID 162920444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).