(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol

C16H30O6 — CID 11845122

IUPAC(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
SMILESOCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H30O6/c17-11-7-5-3-1-2-4-6-8-12-14(19)16(21)13(18)9-10-15(16,20)22-12/h12-14,17-21H,1-11H2/t12-,13+,14-,15-,16+/m1/s1
InChIKeyLVLDNXOZWQAHPN-JKJDWNRSSA-N
MW318.41 g/mol
LogP0.43
Rot. Bonds9

About (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol

(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol (PubChem CID 11845122) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol.

Molecular Properties

Compound Name(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
PubChem CID11845122
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
SMILESOCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H30O6/c17-11-7-5-3-1-2-4-6-8-12-14(19)16(21)13(18)9-10-15(16,20)22-12/h12-14,17-21H,1-11H2/t12-,13+,14-,15-,16+/m1/s1
InChIKeyLVLDNXOZWQAHPN-JKJDWNRSSA-N
XLogP0.43
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol with MolForge

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Related Compounds

Heliconol A
CID 11845120
Heliconol C
CID 11845121
(3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 134857231
(2R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
CID 45114003
(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol
CID 101357740
(2R,3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 102174495
(4R,6S)-4-(hydroxymethyl)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 134832532
1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 135037665
(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10262245
(3AR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 126455451
(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 15334107
1-(4,4-Dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl)-3-methylbutan-1-ol
CID 23563743

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The IUPAC name of (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol (CID 11845122) is (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol.
What is the SMILES notation for (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The canonical SMILES for (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol is OCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O.
What is the InChIKey of (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The InChIKey is LVLDNXOZWQAHPN-JKJDWNRSSA-N. The full InChI is InChI=1S/C16H30O6/c17-11-7-5-3-1-2-4-6-8-12-14(19)16(21)13(18)9-10-15(16,20)22-12/h12-14,17-21H,1-11H2/t12-,13+,14-,15-,16+/m1/s1.
What are the key properties of (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
(2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol has a molecular weight of 318.41 g/mol, XLogP of 0.43, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,4S,6aR)-2-(9-hydroxynonyl)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol is sourced from PubChem (CID 11845122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).