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

C16H30O5 — CID 11845120

IUPAC(2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
SMILESCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H30O5/c1-2-3-4-5-6-7-8-9-12-14(18)16(20)13(17)10-11-15(16,19)21-12/h12-14,17-20H,2-11H2,1H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyNMSODLCWHSAFNQ-JKJDWNRSSA-N
MW302.41 g/mol
LogP1.46
Rot. Bonds8

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

(2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol (PubChem CID 11845120) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol.

Molecular Properties

Compound Name(2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
PubChem CID11845120
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
SMILESCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H30O5/c1-2-3-4-5-6-7-8-9-12-14(18)16(20)13(17)10-11-15(16,19)21-12/h12-14,17-20H,2-11H2,1H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyNMSODLCWHSAFNQ-JKJDWNRSSA-N
XLogP1.46
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Heliconol C
CID 11845121
Heliconol B
CID 11845122
(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
(3aR,4S,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134888901
(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134974476
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
(3R,3aS,6aR)-6a-methoxy-3-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-ol
CID 10773524

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The IUPAC name of (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol (CID 11845120) is (2R,3R,3aS,4S,6aR)-2-nonyl-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-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The canonical SMILES for (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol is CCCCCCCCC[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-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
The InChIKey is NMSODLCWHSAFNQ-JKJDWNRSSA-N. The full InChI is InChI=1S/C16H30O5/c1-2-3-4-5-6-7-8-9-12-14(18)16(20)13(17)10-11-15(16,19)21-12/h12-14,17-20H,2-11H2,1H3/t12-,13+,14-,15-,16+/m1/s1.
What are the key properties of (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol?
(2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol has a molecular weight of 302.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,4S,6aR)-2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol is sourced from PubChem (CID 11845120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).