[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate

C18H26O8 — CID 101093160

IUPAC[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate
SMILESCOC1(OC)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O8/c1-8(19)24-15-13-11-6-7-12(18(11,22-4)23-5)14(13)16(25-9(2)20)17(15)26-10(3)21/h11-17H,6-7H2,1-5H3/t11-,12+,13+,14-,15-,16+,17?
InChIKeyIVJXNRVTCBGFJJ-WTMCEPKFSA-N
MW370.40 g/mol
LogP1.06
Rot. Bonds5

About [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate

[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate (PubChem CID 101093160) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate
PubChem CID101093160
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate
SMILESCOC1(OC)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O8/c1-8(19)24-15-13-11-6-7-12(18(11,22-4)23-5)14(13)16(25-9(2)20)17(15)26-10(3)21/h11-17H,6-7H2,1-5H3/t11-,12+,13+,14-,15-,16+,17?
InChIKeyIVJXNRVTCBGFJJ-WTMCEPKFSA-N
XLogP1.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate?
The IUPAC name of [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate (CID 101093160) is [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate.
What is the SMILES notation for [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate?
The canonical SMILES for [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate is COC1(OC)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate?
The InChIKey is IVJXNRVTCBGFJJ-WTMCEPKFSA-N. The full InChI is InChI=1S/C18H26O8/c1-8(19)24-15-13-11-6-7-12(18(11,22-4)23-5)14(13)16(25-9(2)20)17(15)26-10(3)21/h11-17H,6-7H2,1-5H3/t11-,12+,13+,14-,15-,16+,17?.
What are the key properties of [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate?
[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate has a molecular weight of 370.40 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate is sourced from PubChem (CID 101093160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).