(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

C14H18O5 — CID 163055230

IUPAC(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESC=C[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@@H]3CO[C@@]2(O)[C@]31C
InChIInChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3/t7-,8+,9-,10-,12-,13-,14-/m1/s1
InChIKeyOZRZMHKATMSFPV-NLTGAPFQSA-N
MW266.29 g/mol
LogP0.21
Rot. Bonds1

About (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (PubChem CID 163055230) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID163055230
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESC=C[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@@H]3CO[C@@]2(O)[C@]31C
InChIInChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3/t7-,8+,9-,10-,12-,13-,14-/m1/s1
InChIKeyOZRZMHKATMSFPV-NLTGAPFQSA-N
XLogP0.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one with MolForge

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Related Compounds

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(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The IUPAC name of (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (CID 163055230) is (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.
What is the SMILES notation for (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The canonical SMILES for (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is C=C[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@@H]3CO[C@@]2(O)[C@]31C.
What is the InChIKey of (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The InChIKey is OZRZMHKATMSFPV-NLTGAPFQSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3/t7-,8+,9-,10-,12-,13-,14-/m1/s1.
What are the key properties of (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one has a molecular weight of 266.29 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is sourced from PubChem (CID 163055230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).