[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate

C22H34O7 — CID 25135436

IUPAC[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17+,18-,20-,21-,22-/m1/s1
InChIKeyKUQAHARRQPAVLU-XNAIKIDQSA-N
MW410.51 g/mol
LogP2.42
Rot. Bonds1

About [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate

[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate (PubChem CID 25135436) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
PubChem CID25135436
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17+,18-,20-,21-,22-/m1/s1
InChIKeyKUQAHARRQPAVLU-XNAIKIDQSA-N
XLogP2.42
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate?
The IUPAC name of [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate (CID 25135436) is [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate?
The canonical SMILES for [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O.
What is the InChIKey of [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate?
The InChIKey is KUQAHARRQPAVLU-XNAIKIDQSA-N. The full InChI is InChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17+,18-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate?
[(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate has a molecular weight of 410.51 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate is sourced from PubChem (CID 25135436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).