(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one

C20H30O5 — CID 162895650

IUPAC(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
SMILESCC1=C[C@H]2OC(=O)C(C)=C2CC[C@](C)(O)[C@H]2CC[C@](C)(O)[C@@H](CC1)O2
InChIInChI=1S/C20H30O5/c1-12-5-6-16-20(4,23)10-8-17(25-16)19(3,22)9-7-14-13(2)18(21)24-15(14)11-12/h11,15-17,22-23H,5-10H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1
InChIKeyDJANQNNGVQFNMT-QKMNUUQDSA-N
MW350.46 g/mol
LogP2.80
Rot. Bonds

About (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one

(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one (PubChem CID 162895650) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one.

Molecular Properties

Compound Name(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
PubChem CID162895650
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
SMILESCC1=C[C@H]2OC(=O)C(C)=C2CC[C@](C)(O)[C@H]2CC[C@](C)(O)[C@@H](CC1)O2
InChIInChI=1S/C20H30O5/c1-12-5-6-16-20(4,23)10-8-17(25-16)19(3,22)9-7-14-13(2)18(21)24-15(14)11-12/h11,15-17,22-23H,5-10H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1
InChIKeyDJANQNNGVQFNMT-QKMNUUQDSA-N
XLogP2.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one with MolForge

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Related Compounds

(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
CID 162817607
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
CID 73293938
(1R,2S,4E,6E,10R,11S)-2,7,11-trimethyl-4-propan-2-yl-14-oxabicyclo[8.3.1]tetradeca-4,6-diene-2,11-diol
CID 46881226
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
(1R,2R,9R,10S)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradec-5-ene-4,13-dione
CID 163014345
[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate
CID 25210638
[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 162847738

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The IUPAC name of (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one (CID 162895650) is (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one.
What is the SMILES notation for (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The canonical SMILES for (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one is CC1=C[C@H]2OC(=O)C(C)=C2CC[C@](C)(O)[C@H]2CC[C@](C)(O)[C@@H](CC1)O2.
What is the InChIKey of (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The InChIKey is DJANQNNGVQFNMT-QKMNUUQDSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-5-6-16-20(4,23)10-8-17(25-16)19(3,22)9-7-14-13(2)18(21)24-15(14)11-12/h11,15-17,22-23H,5-10H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1.
What are the key properties of (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one has a molecular weight of 350.46 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one is sourced from PubChem (CID 162895650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).