(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

C20H28O5 — CID 11348615

IUPAC(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione
SMILESC=C1CO[C@H]2[C@@H]3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H]3OC(=O)C[C@@]3(C)[C@@]12O
InChIInChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20+/m0/s1
InChIKeyFNWXCFNQVRNNMR-AAQVCALCSA-N
MW348.44 g/mol
LogP2.27
Rot. Bonds1

About (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione (PubChem CID 11348615) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione
PubChem CID11348615
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione
SMILESC=C1CO[C@H]2[C@@H]3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H]3OC(=O)C[C@@]3(C)[C@@]12O
InChIInChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20+/m0/s1
InChIKeyFNWXCFNQVRNNMR-AAQVCALCSA-N
XLogP2.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione?
The IUPAC name of (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione (CID 11348615) is (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione.
What is the SMILES notation for (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione?
The canonical SMILES for (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione is C=C1CO[C@H]2[C@@H]3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H]3OC(=O)C[C@@]3(C)[C@@]12O.
What is the InChIKey of (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione?
The InChIKey is FNWXCFNQVRNNMR-AAQVCALCSA-N. The full InChI is InChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione?
(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione has a molecular weight of 348.44 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione is sourced from PubChem (CID 11348615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).