(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one

C20H30O3 — CID 118711024

IUPAC(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13,15-16H,6-11H2,1-5H3/t13-,15+,16+,18+,19+,20+/m1/s1
InChIKeyYUVBUOIJKQKXOJ-VJNPQNOSSA-N
MW318.46 g/mol
LogP4.20
Rot. Bonds

About (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one

(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one (PubChem CID 118711024) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one.

Molecular Properties

Compound Name(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
PubChem CID118711024
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13,15-16H,6-11H2,1-5H3/t13-,15+,16+,18+,19+,20+/m1/s1
InChIKeyYUVBUOIJKQKXOJ-VJNPQNOSSA-N
XLogP4.20
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one?
The IUPAC name of (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one (CID 118711024) is (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one.
What is the SMILES notation for (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one?
The canonical SMILES for (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one is CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12.
What is the InChIKey of (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one?
The InChIKey is YUVBUOIJKQKXOJ-VJNPQNOSSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13,15-16H,6-11H2,1-5H3/t13-,15+,16+,18+,19+,20+/m1/s1.
What are the key properties of (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one?
(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one has a molecular weight of 318.46 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one is sourced from PubChem (CID 118711024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).