(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde

C16H24O3 — CID 11108225

IUPAC(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde
SMILESCC1(C)CC[C@@]2(C)[C@@H]3OC(O)[C@@H]4C[C@H](C=O)[C@@H]([C@H]34)[C@@H]12
InChIInChI=1S/C16H24O3/c1-15(2)4-5-16(3)12(15)10-8(7-17)6-9-11(10)13(16)19-14(9)18/h7-14,18H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14?,16-/m1/s1
InChIKeyRFEHYABCMGBNTP-TVIRYCDTSA-N
MW264.36 g/mol
LogP2.23
Rot. Bonds1

About (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde

(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde (PubChem CID 11108225) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde
PubChem CID11108225
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde
SMILESCC1(C)CC[C@@]2(C)[C@@H]3OC(O)[C@@H]4C[C@H](C=O)[C@@H]([C@H]34)[C@@H]12
InChIInChI=1S/C16H24O3/c1-15(2)4-5-16(3)12(15)10-8(7-17)6-9-11(10)13(16)19-14(9)18/h7-14,18H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14?,16-/m1/s1
InChIKeyRFEHYABCMGBNTP-TVIRYCDTSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde?
The IUPAC name of (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde (CID 11108225) is (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde?
The canonical SMILES for (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde is CC1(C)CC[C@@]2(C)[C@@H]3OC(O)[C@@H]4C[C@H](C=O)[C@@H]([C@H]34)[C@@H]12.
What is the InChIKey of (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde?
The InChIKey is RFEHYABCMGBNTP-TVIRYCDTSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2)4-5-16(3)12(15)10-8(7-17)6-9-11(10)13(16)19-14(9)18/h7-14,18H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14?,16-/m1/s1.
What are the key properties of (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde?
(1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde has a molecular weight of 264.36 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,10R,12S,13S)-9-hydroxy-3,3,6-trimethyl-8-oxatetracyclo[5.5.1.02,6.010,13]tridecane-12-carbaldehyde is sourced from PubChem (CID 11108225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).