(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C24H38O6 — CID 138978682

IUPAC(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCCOC1C=C(CC[C@@]2(O)[C@H](C)C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C(OCC)O1
InChIInChI=1S/C24H38O6/c1-6-27-18-14-16(20(30-18)28-7-2)9-12-24(26)15(3)13-17-19-22(4,21(25)29-17)10-8-11-23(19,24)5/h14-15,17-20,26H,6-13H2,1-5H3/t15-,17-,18?,19+,20?,22+,23+,24-/m1/s1
InChIKeyPQHKEPAUYKVZBB-QQUIXKDZSA-N
MW422.56 g/mol
LogP3.96
Rot. Bonds7

About (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 138978682) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID138978682
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESCCOC1C=C(CC[C@@]2(O)[C@H](C)C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C(OCC)O1
InChIInChI=1S/C24H38O6/c1-6-27-18-14-16(20(30-18)28-7-2)9-12-24(26)15(3)13-17-19-22(4,21(25)29-17)10-8-11-23(19,24)5/h14-15,17-20,26H,6-13H2,1-5H3/t15-,17-,18?,19+,20?,22+,23+,24-/m1/s1
InChIKeyPQHKEPAUYKVZBB-QQUIXKDZSA-N
XLogP3.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 138978682) is (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is CCOC1C=C(CC[C@@]2(O)[C@H](C)C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C(OCC)O1.
What is the InChIKey of (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is PQHKEPAUYKVZBB-QQUIXKDZSA-N. The full InChI is InChI=1S/C24H38O6/c1-6-27-18-14-16(20(30-18)28-7-2)9-12-24(26)15(3)13-17-19-22(4,21(25)29-17)10-8-11-23(19,24)5/h14-15,17-20,26H,6-13H2,1-5H3/t15-,17-,18?,19+,20?,22+,23+,24-/m1/s1.
What are the key properties of (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 422.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8S,9R,10R,12R)-9-[2-(2,5-diethoxy-2,5-dihydrofuran-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 138978682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).