(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one

C18H26O4 — CID 10357814

IUPAC(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one
SMILESCC1(C)O[C@@H]2CCC[C@H]3C(=O)O[C@@]4(C)CC[C@]2(O1)C1(CC1)C34
InChIInChI=1S/C18H26O4/c1-15(2)20-12-6-4-5-11-13-16(3,21-14(11)19)7-10-18(12,22-15)17(13)8-9-17/h11-13H,4-10H2,1-3H3/t11-,12-,13?,16+,18-/m1/s1
InChIKeyYBEUISURDNIPQS-CEUWZNLSSA-N
MW306.40 g/mol
LogP3.18
Rot. Bonds

About (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one

(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one (PubChem CID 10357814) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one.

Molecular Properties

Compound Name(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one
PubChem CID10357814
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one
SMILESCC1(C)O[C@@H]2CCC[C@H]3C(=O)O[C@@]4(C)CC[C@]2(O1)C1(CC1)C34
InChIInChI=1S/C18H26O4/c1-15(2)20-12-6-4-5-11-13-16(3,21-14(11)19)7-10-18(12,22-15)17(13)8-9-17/h11-13H,4-10H2,1-3H3/t11-,12-,13?,16+,18-/m1/s1
InChIKeyYBEUISURDNIPQS-CEUWZNLSSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one?
The IUPAC name of (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one (CID 10357814) is (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one.
What is the SMILES notation for (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one?
The canonical SMILES for (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one is CC1(C)O[C@@H]2CCC[C@H]3C(=O)O[C@@]4(C)CC[C@]2(O1)C1(CC1)C34.
What is the InChIKey of (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one?
The InChIKey is YBEUISURDNIPQS-CEUWZNLSSA-N. The full InChI is InChI=1S/C18H26O4/c1-15(2)20-12-6-4-5-11-13-16(3,21-14(11)19)7-10-18(12,22-15)17(13)8-9-17/h11-13H,4-10H2,1-3H3/t11-,12-,13?,16+,18-/m1/s1.
What are the key properties of (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one?
(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one has a molecular weight of 306.40 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one is sourced from PubChem (CID 10357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).